input stringlengths 165 1.77k | output stringclasses 3 values |
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Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3c(C)noc3C)CC2)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: Brc1c(OCc2ccc(F)cc2)c(OCC)cc(CNCCSc2n(nnn2)C)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_M_32_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-M_32, which is used as an internal marker. The biological focus is none of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=C(C)C(=O)OCCOC(=O)C(=C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O1C(OC(=O)C(=C\NCC(O)c2ccccc2)/C1=O)(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ESRE_BLA_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1c2c(sc1C)ncn(c2=O)CC(=O)NCCCOC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: Clc1c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c(N)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: The CYP P450 genes are involved in the formation and breakdown (metabolism) of various molecules and chemicals within cells. Specifically, the CYP P450 2C9 plays a major role in the oxidation of both xenobiotic and endogenous compounds.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit CYP2C9 (B) inhibits CYP2C9
Drug SMILES: Cc1ccc(C)c(N(CC(=O)NC2CCCC2)C(=O)c2cc3cc4cccc(C)c4nc3s2)c1
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2oc3c(c2C)cc(OC)cc3)ccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_LXRa_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-LXRa, also known as human nuclear receptor subfamily 1, group H, member 3 [GeneSymbol:NR1H3 | GeneID:10062 | Uniprot_SwissProt_Accession:Q13133]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCc1ccc(OC)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_ISRE_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element ISRE, which is responsive to the endogenous human interferon regulatory factor 1 [GeneSymbol:IRF1 | GeneID:3659 | Uniprot_SwissProt_Accession:P10914]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(O)CS
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_LPS_TNFa_down assay is as follows: TNF-a antibody is used to tag and quantify the level of tumor necrosis factor protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from Toll-like receptor (TLR4) activator [GeneSymbol:TNF | GeneID:7124 | Uniprot_SwissProt_Accession:P01375]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCCCCC[Si](OCC)(OCC)OCC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: N1(C2CCCC2)CCN(CC1)C(c1n(nnn1)C(CC)(C)C)c1ccccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O(c1c(cccc1)c1onc(n1)C)CC(=O)Nc1ccc(cc1)C(=O)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: O1CCN(CC1)C(=O)COc1c(cc(NC(=O)c2ccc(OCCCC)cc2)cc1C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O=C(N(c1c(n(Cc2ccccc2)c(=O)[nH]c1=O)N)C)CN1CCC(=CC1)c1ccccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_BRE_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element BRE, which is responsive to the endogenous human SMAD family member 1 [GeneSymbol:SMAD1 | GeneID:4086 | Uniprot_SwissProt_Accession:Q15797]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COC(=O)C=C(C)CCC=C(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S(=O)(=O)(NNC(=O)c1ccc([N+]([O-])=O)cc1)c1ccc(NC(=O)C)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(c1c2c(n(CC)c(=O)c1)cccc2)CC(=O)Nc1nc(ccc1)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: O=c1n2c(nc3n(c(cc13)C(=O)NCCCn1ccnc1)C)c(ccc2)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ACEA_T47D_80hr_Negative assay is as follows: Measures loss of estrogen-dependent cellular growth kinetics, indicating cytotoxicity.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCCCCC(=O)OC
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: Brc1cc(CN(C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)c(OC)cc2)C)c(OC)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: O=C(COc1ccc(Br)cc1)N/N=C1\SCC(=O)N1c1ccc(F)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the APR_HepG2_MicrotubuleCSK_72h_dn assay is as follows: anti-a-tubulin antibody is used to tag and quantify the level of tubulin, alpha 1a protein. Changes in the signals are indicative of protein expression changes as a cellular response to stress in the system [GeneSymbol:TUBA1A | GeneID:7846 | Uniprot_SwissProt_Accession:Q71U36]. The biological focus is gain/loss of protein stabilization and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C([O-])c1ccccc1.[Na+]
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p4_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)CC(C)(C)O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: N1(CCC(CC1)C)Cc1ccc(cc1)c1n[nH]nn1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: S(=O)(=O)(Nc1ccc(C(=O)NCC(N(C)C)c2ccccc2)cc1)c1cc2[nH]c(=O)[nH]c2cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products, and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. The Heat Shock Factor (HSF) response element, often referred to as the Heat Shock Element (HSE), is a specific DNA sequence that is recognized and bound by Heat Shock Factors (HSFs) during the heat shock response or unfolded protein response (HSR/UPR). Various chemicals, environmental and physiological stress conditions may lead to the activation of heat shock response/ unfolded protein response (HSR/UPR). There are three heat shock transcription factors (HSFs) (HSF-1, -2, and -4) mediating transcriptional regulation of the human HSR.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in a HSE assay (B) is toxic in a HSE assay
Drug SMILES: Cc1ccc(C(C)C)cc2c(C)ccc1-2
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_CAR_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-CAR, also known as human nuclear receptor subfamily 1, group I, member 3 [GeneSymbol:NR1I3 | GeneID:9970 | Uniprot_SwissProt_Accession:Q14994]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: N#CCCCCC#N
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Clc1ccc(N2NC(=O)C(/C2=O)=C/c2cc(OC)c(OC(=O)c3occc3)cc2)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_PXRE_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element PXRE, which is responsive to the endogenous human nuclear receptor subfamily 1, group I, member 2 [GeneSymbol:NR1I2 | GeneID:8856 | Uniprot_SwissProt_Accession:O75469]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Agonist_ch2 assay is as follows: TOX21_AR_BLA_Agonist_ch2 was designed to measure cleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of R1881 The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C1CN(SSN2CCOCC2)CCO1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARd_BLA_Antagonist_ch1 assay is as follows: TOX21_PPARD_BLA_Antagonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to PPARD gene(s) using a positive control of MK886 The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=Cc1ccc(F)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: Clc1ccc(C(=N/C2CCCCC2)/N)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: O=C(c1n(c(c(c1N(C(=O)C)C(=O)C)C#N)C)c1ccccc1)c1ccccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: S(C(c1ccccc1)C(=O)Nc1cc(ccc1)C(F)(F)F)CCO
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccccc4)CC3)C(C)(C)C2)cc1
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Orexin1 receptor is a G-protein coupled receptor that binds the neuropeptide orexin and is involved in the regulation of sleep, emotion, and feeding behavior. It is heavily expressed in projections from the lateral hypothalamus.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Orexin1 (B) is active against Orexin1
Drug SMILES: Fc1ccc(NC(=O)CN(CC(=O)N(C2(CCCCC2)C#N)C)C)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=S1Cc2c(n(nc2C1)C(C)(C)C)NC(=O)c1occc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Serine/threonine kinase 33 is a protein kinase that phosphorylates the OH group of amino acids serine and threonine, which plays a role in many cellular processes such as proliferation, apoptosis, differentiation, and embryonic development. Mutations have been observed in some types of cancers.
Question: Given a drug SMILES string, predict whether it
(A) is not active against serine/threonine kinase 3 (B) is active against serine/threonine kinase 3
Drug SMILES: S(c1nc2c(cc1C#N)cc(OC)cc2)CC(=O)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: O=C(NCCn1c2c(cc1C)cccc2)/C=C\c1cc(OC)c(OC)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_CASM3C_IL6_down assay is as follows: IL-6 antibody is used to tag and quantify the level of interleukin 6 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines [GeneSymbol:IL6 | GeneID:3569 | Uniprot_SwissProt_Accession:P05231]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cc(Cl)ccc1OCC(=O)O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An antagonist inhibits the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an antagonist for M1 muscarinic receptor (B) is an antagonist for M1 muscarinic receptor
Drug SMILES: s1c(N2CCC(CC2)C)nnc1NC(=O)Nc1c(OC)ccc(OC)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_LXRb_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-LXRb, also known as human nuclear receptor subfamily 1, group H, member 2 [GeneSymbol:NR1H2 | GeneID:7376 | Uniprot_SwissProt_Accession:P55055]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARd_BLA_Agonist_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: Cn1c(C=O)c(C#Cc2ccccc2)c2ccccc21
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c(ccc1)C(=O)N\N=C\c1ncccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(O)(=O)(=O)c1c(c(N2CCCC2=O)c(cc1)C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S=C(Nc1cc2c(nccc2)cc1)NC(=O)c1ccccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(c2c(n(c(=O)n(c2=O)C)C)n1)CC)CC(=O)NCc1sccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products, and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Androgen receptor (AR), a nuclear hormone receptor, plays a critical role in AR-dependent prostate cancer and other androgen related diseases. The ligand-binding domain (LBD) is a specific region of the androgen receptor where hormones attach. Endocrine disrupting chemicals (EDCs) and their interactions with steroid hormone receptors like AR may cause disruption of normal endocrine function as well as interfere with metabolic homeostasis, reproduction, developmental and behavioral functions.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in an AR LBD assay (B) is toxic in an AR LBD assay
Drug SMILES: CCc1ccc(Br)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S(CC(=O)c1c(O)cc(O)cc1)c1sc(Nc2ccc(cc2)C)nn1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: o1c(CNC(=O)C(/NC(=O)c2ccc(OC)cc2)=C/c2occc2)ccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARg_BLA_antagonist_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1.Cl
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: O=C(Nc1c(c(ccc1)C)C)c1ncccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the APR_HepG2_MitoticArrest_24h_up assay is as follows: anti-phospho-histone-H3 antibody is used to tag and quantify the level of phosphorylated H3 histone, family 3A protein. Changes in the signals are indicative of protein expression changes as a cellular response to stress in the system [GeneSymbol:H3F3A | GeneID:3020 | Uniprot_SwissProt_Accession:P84243]. The biological focus is gain/loss of cell cycle and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: N1(CC(CC)CC)CCN=C1N(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ELG1_LUC_Agonist assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to agonist activity regulated by the human ATPase family, AAA domain containing 5 [GeneSymbol:ATAD5 | GeneID:79915 | Uniprot_SwissProt_Accession:Q96QE3]. The biological focus is gain of regulation of transcription factor activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)c1ccccc1C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_THRa1_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-THRa, also known as human thyroid hormone receptor, alpha [GeneSymbol:THRA | GeneID:7067 | Uniprot_SwissProt_Accession:P10827]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1ccc(Cl)cc1N
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_VDR_TRANS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-VDR, also known as human vitamin D (1,25- dihydroxyvitamin D3) receptor [GeneSymbol:VDR | GeneID:7421 | Uniprot_SwissProt_Accession:P11473]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCCCCC(OC)OC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p3_ch2 assay is as follows: TOX21_p53_BLA_p3_ch2 was designed to measure cleaved reporter gene substrate to target transcription factor activity, specifically mapping to TP53 gene(s) using a positive control of Mitomycin C The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: OCCCCO
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p3_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: ClC1(Cl)C(C1)(C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the NVS_ADME_hCYP2C19 assay is as follows: Changes to fluorescence intensity signals produced from an enzymatic reaction [Reaction:CEC + NADPH --> 7-hydroxy-3-cyanocoumarin (CHC) + NADP+] involving the key substrate [7-ethoxy-3-cyanocoumarin (CEC)] are indicative of changes in enzyme function and kinetics for the human cytochrome P450, family 2, subfamily C, polypeptide 19 [GeneSymbol:CYP2C19 | GeneID:1557 | Uniprot_SwissProt_Accession:P33261]. The biological focus is loss of regulation of catalytic activity and the technological target is enzyme.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cc(C)c(O)c(C)c1
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_ERa_BLA_Antagonist_ratio assay is as follows: TOX21_ERa_BLA_Antagonist_ratio was designed to target nuclear receptor activity at the protein (receptor) level, specifically mapping to ESR1 gene(s) using a positive control of 4-hydroxytamoxifen The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCCCCCC(=O)OCC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_p53_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene p53, which is responsive to the endogenous human tumor protein p53 [GeneSymbol:TP53 | GeneID:7157 | Uniprot_SwissProt_Accession:P04637]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCN(CC)C(=O)N(CC)CC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARg_BLA_Antagonist_ch1 assay is as follows: TOX21_PPARg_BLA_Antagonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to PPARG gene(s) using a positive control of GW9662 The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)Nc1ccccc1O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: Brc1ccc(S(=O)(=O)Cc2oc(C(=O)N3CC(CCC3)C(OCC)=O)cc2)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_HSE_BLA_agonist_ch1 assay is as follows: TOX21_HSE_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target transcription factor activity, specifically mapping to HSF1 gene(s) using a positive control of 17-AAG The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)COC(=O)c1ccc(O)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: s1c2c(n(c(=O)n(c2=O)c2cc(OC)ccc2)CC(=O)Nc2c(cccc2)C)c2c1cccc2
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the BSK_BE3C_MMP1_down assay is as follows: MMP-1 antibody is used to tag and quantify the level of matrix metallopeptidase 1 (interstitial collagenase) protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines [GeneSymbol:MMP1 | GeneID:4312 | Uniprot_SwissProt_Accession:P03956]. The biological focus is gain/loss of regulation of gene expression and the technological target is protein-specified.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: S(=O)(=O)(N(c1ccccc1)C)c1ccc(cc1)c1ccccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: S1\C(N(Cc2ccccc2)C(=O)C1)=N/c1ccc(cc1)C(O)=O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: COc1cnc(-c2ccccn2)nc1Oc1ccc(C(C)(C)C)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Choline transporter is a protein encoded by the SLC5A7 gene. It is a membrane transporter that carries choline into acetylcholine-synthesizing neurons. Choline is a precursor of acetylcholine, a neurotransmitter of the nervous system that regulates a variety of autonomic, cognitive, and motor functions. Choline transporter is dependent on sodium and calcium, and mutations have been associated with muscular atrophy and vocal cord paralysis.
Question: Given a drug SMILES string, predict whether it
(A) is not active against choline transporter (B) is active against choline transporter
Drug SMILES: s1c(C(=O)Nc2c(cc(O)cc2)C(O)=O)ccc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p3_ratio assay is as follows: TOX21_p53_BLA_p3_ratio was designed to target transcription factor activity, specifically mapping to TP53 gene(s) using a positive control of Mitomycin C The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_RORb_TRANS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the transfected trans-acting reporter gene and exogenous transcription factor GAL4-RORb, also known as human RAR-related orphan receptor B [GeneSymbol:RORB | GeneID:6096 | Uniprot_SwissProt_Accession:Q92753]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCC(O)C(CC)CO
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: S(=O)(=O)(N(Cc1cc2c([nH]c1=O)cc(OC)cc2)Cc1occc1)c1cc(ccc1)C(OC)=O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(CC(=O)N1CCN(CC1)c1ccccc1)c1[nH]c2c(c(=O)n1)cccc2
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cccs1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Clc1ccc(n2nc(cc2Nc2n(nnn2)c2ccccc2)C)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Tyrosyl-DNA phosphodiesterase is an enzyme involved in repairing stalled topoisomerase I-DNA complexes by catalyzing the hydrolysis of the phophodiester bond between the tyrosine residue of type 1 topoisomerase and the 3-prime phosphate of DNA. Mutations have been associated with axonal neuropathy.
Question: Given a drug SMILES string, predict whether it
(A) is not active against tyrosyl-DNA phosphodiesterase (B) is active against tyrosyl-DNA phosphodiesterase
Drug SMILES: O(C(=O)c1c(Nc2nc3c(n4nnnc24)cc(cc3)C)cccc1)CC
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_PPARg_BLA_Agonist_ratio assay is as follows: TOX21_PPARg_BLA_Agonist_ratio was designed to target nuclear receptor (non-steroidal) activity at the protein (receptor) level, specifically mapping to PPARG gene(s) using a positive control of Rosiglitazone The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_PXRE_CIS_dn assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene response element PXRE, which is responsive to the endogenous human nuclear receptor subfamily 1, group I, member 2 [GeneSymbol:NR1I2 | GeneID:8856 | Uniprot_SwissProt_Accession:O75469]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(NCO)NCO
Answer: | (B) |
Instructions: Answer the following question about drug properties.
Context: Kir2.1 is a lipid-gated potassium ion channel, which is involved in potassium homeostasis. Kir2.1 affects many cellular processes such as heart rhythm, muscle contraction, and bone development.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Kir2.1 (B) is active against Kir2.1
Drug SMILES: Clc1sc(c2nc(n3cccc3)ncc2)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_TR_LUC_GH3_Agonist assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction involving the key substrate [One-Glo] are indicative of changes in transcriptional gene expression due to agonist activity regulated by the human thyroid hormone receptor, alpha and thyroid hormone receptor, beta [GeneSymbol:THRA & THRB | GeneID:7067 & 7068 | Uniprot_SwissProt_Accession:P10827 & P10828]. Thyroid receptor (TR), a nuclear hormone receptor, plays an important role in development, proliferation, differentiation, metabolism, brain function, and cardiovascular system. TR-interacting compounds have been shown to disrupt thyroid homeostasis. The biological focus is gain of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: OCCCO
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Antagonist_ch1 assay is as follows: TOX21_AR_BLA_Antagonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of Cyproterone acetate The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CN(C)CCOc1ccccc1Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(Cc2ccccc2)\c([nH]n1)=C1\C(=O)C=CC=C1)CC#N
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Human ether-à-go-go related gene (hERG) is crucial for the coordination of the heart's beating. Thus, if a drug blocks the hERG, it could lead to severe adverse effects. Therefore, reliable prediction of hERG liability in the early stages of drug design is quite important to reduce the risk of cardiotoxicity-related attritions in the later development stages.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit hERG (B) inhibits hERG
Drug SMILES: CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccccc2F)c1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: N1(CCCC1)c1nc(c2c(CCCC2)c1C#N)C(C)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_AR_BLA_Agonist_ch1 assay is as follows: TOX21_AR_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to AR gene(s) using a positive control of R1881 The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=[N+]([O-])[O-].[NH4+]
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_p53_BLA_p2_viability assay is as follows: Changes to bioluminescence signals produced from an enzymatic reaction catalyzed by luciferase between the key substrate [CellTiter-Glo] and the target cofactor [ATP] are correlated to the viability of the system. The biological focus is loss of cell proliferation and the technological target is ATP.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOCC(C)O
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(=O)(=O)(N(CC(=O)N1CCOCC1)c1ccccc1)C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: KCNQ2 encodes the voltage-gated potassium ion channel Kv7.2, which is expressed in the brain. This channel is a critical molecular component of the M-current, a subthreshold voltage-gated potassium current controlling neuronal excitability by dampening repetitive action potential firing. Mutations in KCNQ2 are associated with seizures.
Question: Given a drug SMILES string, predict whether it
(A) is not active against KCNQ2 (B) is active against KCNQ2
Drug SMILES: S(=O)(=O)(NCc1occc1)c1cc(c2nn3c(nnc3C)c3c2cccc3)ccc1C
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: M1 muscarinic receptor is a G-protein coupled receptor that is common in exocrine glands and in the central nervous system. It plays a role in cognitive processing, prostate growth, and glandular secretion. An agonist initiates the response of a receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not an agonist for M1 muscarinic receptor (B) is an agonist for M1 muscarinic receptor
Drug SMILES: Clc1c=2n([nH]c1C(=O)NCC1OCCC1)C(CC(N2)c1ccc(F)cc1)C(F)(F)F
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the ATG_HIF1a_CIS_up assay is as follows: Changes to fluorescence intensity signals are indicative of inducible changes in transcription factor activity. This is quantified by the level of mRNA reporter sequence unique to the cis-acting reporter gene HIF1a, which is responsive to the endogenous human hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) [GeneSymbol:HIF1A | GeneID:3091 | Uniprot_SwissProt_Accession:Q16665]. The biological focus is gain of regulation of transcription factor activity and the technological target is mRNA.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1.[Na+].[Na+]
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the TOX21_GR_BLA_Agonist_ch1 assay is as follows: TOX21_GR_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to NR3C1 gene(s) using a positive control of Dexamethasone The biological focus is loss of regulation of transcription factor activity and the technological target is receptor.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCC=O
Answer: | (A) |
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