input stringlengths 165 1.77k | output stringclasses 3
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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_MitoMass_24h_up assay is as follows: MitoTracker Red is used as a stain for the morphology of the mitochondria. The biological focus is gain/loss of cell cycle and the technological target is mitochondria.
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: CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
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, CYP1A2 localizes to the endoplasmic reticulum and its expression is induced by some polycyclic aromatic hydrocarbons (PAHs), some of which are found in cigarette smoke. It is able to metabolize some PAHs to carcinogenic intermediates. Other xenobiotic substrates for this enzyme include caffeine, aflatoxin B1, and acetaminophen.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit CYP1A2 (B) inhibits CYP1A2
Drug SMILES: COc1ccc(Oc2ncc3ncc(=O)n(Cc4cccs4)c3n2)cc1
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: Fc1c(CN2C(CC(=O)NCc3n(CC)ccn3)C(=O)NCC2)cccc1
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: Oc1ccc(-c2ccc(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 BSK_CASM3C_SAA_up assay is as follows: Serum Amyloid A (SAA) is a member of the apolipoprotein family that is an acute phase reactant. SAA is categorized as an inflammation-related activity in the CASM3C system modeling Th1 vascular smooth muscle inflammation. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from cytokines [GeneSymbol:SAA1 | GeneID:6288 | Uniprot_SwissProt_Accession:P0DJI8]. 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: CCN(CC)C(=O)N(CC)CC
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: Brc1ccc(N(C2CS(=O)(=O)C=C2)C(=O)c2cc3OCOc3cc2)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 OT_AR_ARSRC1_0480 assay is as follows: Changes to fluorescence intensity signals produced from the protein fragment complementation are indicative of a change in the receptor function and kinetics for the human androgen receptor and SRC proto-oncogene, non-receptor tyrosine kinase [GeneSymbol:AR & SRC | GeneID:367 & 6714 | Uniprot_SwissProt_Accession:P10275 & P12931]. The biological focus is gain of protein stabilization 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: CCC(C)COC(=O)CC(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_GATA_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 GATA, which is responsive to the endogenous human GATA binding protein 1 (globin transcription factor 1) [GeneSymbol:GATA1 | GeneID:2623 | Uniprot_SwissProt_Accession:P15976]. 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: CCCCCCCCCOS(=O)(=O)[O-].[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 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: Oc1ccccc1Br
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=c1n(c2cc3OCOc3cc2)c(n[nH]1)c1cc(OC)cc(OC)c1
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(N1CCN(CC1)c1ccccc1)NCc1c(OC)cccc1
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_TGFb_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 TGF, which is responsive to the endogenous human transforming growth factor, beta 1 [GeneSymbol:TGFB1 | GeneID:7040 | Uniprot_SwissProt_Accession:P01137]. 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: COc1ccccc1N.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(N)C1CCN(CC1)C(=O)Cc1ccc([N+]([O-])=O)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_Myb_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 Myb, which is responsive to the endogenous human v-myb avian myeloblastosis viral oncogene homolog [GeneSymbol:MYB | GeneID:4602 | Uniprot_SwissProt_Accession:P10242]. 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: CS(C)(=O)=O
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(CCN2CCCC2)C(=O)Nc2c1cc([N+]([O-])=O)cc2
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(CONC(=O)c2ccc(Cl)cc2)cc1
Answer: | (A) |
Instructions: Answer the following question about drug properties.
Context: The CYP P450 genes are essential in the breakdown (metabolism) of various molecules and chemicals within cells. A drug that can inhibit these enzymes would mean poor metabolism to this drug and other drugs, which could lead to drug-drug interactions and adverse effects. Specifically, the CYP2C19 gene provides instructions for making an enzyme called the endoplasmic reticulum, which is involved in protein processing and transport.
Question: Given a drug SMILES string, predict whether it
(A) does not inhibit CYP2C19 (B) inhibits CYP2C19
Drug SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1C
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(C(=O)N2CCN(CC2)CCN\C=C2\C(=O)CC(CC2=O)(C)C)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(cc2OCOc2c1)/C=C\C(=O)NCc1ccc(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_GATA_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 GATA, which is responsive to the endogenous human GATA binding protein 1 (globin transcription factor 1) [GeneSymbol:GATA1 | GeneID:2623 | Uniprot_SwissProt_Accession:P15976]. 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: CCC1(C)C(=O)N(Cl)C(=O)N1Cl
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(OC)c(S(=O)(=O)n2c(nc(c2)C)CC)ccc1Cl
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(NCc1ccc(OC)cc1)Cn1c(nc([N+]([O-])=O)c1)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_AhR_LUC_Agonist assay is as follows: Changes to bioluminescence signals produced from the luciferase induction are indicative of agonist activity regulated by the receptor function and kinetics for the human aryl hydrocarbon receptor [GeneSymbol:AHR | GeneID:196 | Uniprot_SwissProt_Accession:P35869]. 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: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
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: S(=O)(=O)(N1CCCCC1)c1c2c(c(OC)c(S(=O)(=O)N3CCCCC3)cc2)ccc1
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=C1N(CCCC1)C(=O)/C=C\c1cc(OC)c(OC)c(OC)c1
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(Cc1ccc(cc1)C)c1ccc(cc1)/C=N\O
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: n1(Cc2cc3c(cc2)cccc3)ccnc1
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_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-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: O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.[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 BSK_LPS_IL8_down assay is as follows: IL-8 antibody is used to tag and quantify the level of chemokine (C-X-C motif) ligand 8 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from Toll-like receptor (TLR4) activator [GeneSymbol:CXCL8 | GeneID:3576 | Uniprot_SwissProt_Accession:P10145]. 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: ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
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: Brc1c(OCC(=O)NNC(=O)c2c(occ2)C)c(cc(Br)c1)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: Clc1c(C(=O)NCCC(=O)Nc2sc(nn2)CC)cccc1
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: CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1
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_NFkB_BLA_agonist_ch1 assay is as follows: TOX21_NFkB_BLA_Agonist_ch1 was designed to measure uncleaved reporter gene substrate to target transcription factor activity, specifically mapping to NFKB1 gene(s) using a positive control of TNFa 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: COC(=O)Cc1ccccc1
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_AutoFluor_HEPG2_Cell_blue assay is as follows: Changes to fluorescence intensity signals are indicative of the test substance having some physical feature that alters or influences the background fluorescence. The biological focus is none of autofluorescence and the technological target is physical feature.
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: Cl.c1cnc2cc3c(cc2n1)C1CNCC3C1
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(c1n2c(nn1)cc(nc2N)C)CC(=O)Nc1cc(OC)ccc1
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)(N1CCC(CC1)C(=O)NCc1occc1)c1c2ncccc2ccc1
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=C(N(CCCN1CCOCC1)C(c1oc2c(c1)cccc2OC)C)Nc1cc(ccc1)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: O1CCN(CC1)c1nc(N2CCOCC2)nc(Oc2cc3OCOc3cc2)n1
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: S1(=O)(=O)CC(N(C)C(=O)CSc2n(C(COC)C)c(=O)c3c(n2)cccc3)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_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: BrC/C=C/CBr
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(c1c(cc(cc1)C)C)CC(=O)N\N=C/c1occc1
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(C1CCN(CC1)C(=O)C)c1cc(ccc1OC)C(=O)N(Cc1oc(cc1)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_FoxO_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 FoxO, which is responsive to the endogenous human forkhead box O1 and forkhead box O3 [GeneSymbol:FOXO1 & FOXO3 | GeneID:2308 & 2309 | Uniprot_SwissProt_Accession:Q12778 & O43524]. 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[P+](CCCC)(CCCC)CCCC.[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 BSK_SAg_Eselectin_down assay is as follows: E-selectin antibody is used to tag and quantify the level of selectin E protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from T-cell Receptor (TCR) activation [GeneSymbol:SELE | GeneID:6401 | Uniprot_SwissProt_Accession:P16581]. 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: CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
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 ATG_STAT3_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 STAT, which is responsive to the endogenous human signal transducer and activator of transcription 3 (acute-phase response factor) [GeneSymbol:STAT3 | GeneID:6774 | Uniprot_SwissProt_Accession:P40763]. 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#CCCC(Br)(C#N)CBr
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(c1ccc(cc1)/C=C\C(=O)Nc1ccc(cc1)C(=O)NC)CC=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(CC(=O)Nc1c(F)cccc1F)c1oc(nn1)c1ccccc1
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=C(NCCC=1CCCCC1)Nc1cc(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(Cn1nnc2c(c1=O)cccc2)c1sc(nn1)N
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_FoxA2_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 FoxA, which is responsive to the endogenous human forkhead box A2 [GeneSymbol:FOXA2 | GeneID:3170 | Uniprot_SwissProt_Accession:Q9Y261]. 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: Cc1cccc2c1ccc1ccccc12
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_SAg_PBMCCytotoxicity_up assay is as follows: Changes to fluorescence intensity signals produced from an enzymatic reaction involving the key substrate [Alamar blue] are correlated to the viability of the cells in the system. The biological focus is gain/loss of cell death and the technological target is cellular.
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: 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: o1c2cc(N(CC)CC)ccc2c(O)cc1=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: CCC1Oc2ccc(C)cc2N(CC(=O)NCC2COc3ccccc3O2)C1=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 ATG_PBREM_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 PBREM, which is responsive to the endogenous 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: C=CCCCCCCCCCC
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: s1c2CCCc2c(c1NC(=O)CSc1nc(cc(c1C#N)C(F)(F)F)c1ccccc1)C#N
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: Clc1c(S(=O)(=O)N2CCCC2)cc(cc1)C(=O)Nc1ncccc1C
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: Clc1c2nc(S(=O)(=O)CC)[nH]c2ccc1OCC
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: o1c(C=2NN=C(N=c3c2cc(OC)cc3)c2ccccc2)ccc1C
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: Brc1cc(c(N\C=C2\C(=NN(C2=O)c2ccccc2)C)cc1)c1n[nH]c(SC)nc1=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 TOX21_ERa_BLA_Antagonist_ch2 assay is as follows: TOX21_ERa_BLA_Antagonist_ch2 was designed to measure cleaved reporter gene substrate to target nuclear receptor (steroidal) activity at the protein (receptor) level, specifically mapping to ESR1 gene(s) using a positive control of 4-hydroxytamoxifen 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(C)c1ccc(NC(=O)N(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(N(C)C)CNC(=O)c2cc(OCC)c(OCC)cc2)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_AR_LUC_MDAKB2_Antagonist2 assay is as follows: Measures inhibition of androgen receptor signaling.
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=CCCCC
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_GATA_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 GATA, which is responsive to the endogenous human GATA binding protein 1 (globin transcription factor 1) [GeneSymbol:GATA1 | GeneID:2623 | Uniprot_SwissProt_Accession:P15976]. 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: CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)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 TOX21_FXR_BLA_Antagonist_ch1 assay is as follows: TOX21_FXR_BLA_Antagonist_ch1 was designed to measure uncleaved reporter gene substrate to target nuclear receptor activity at the protein (receptor) level, specifically mapping to NR1H4 gene(s) using a positive control of Guggulsterone 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: C=C(C)C(=O)OCC(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_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: CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)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 CEETOX_H295R_ESTRONE_dn assay is as follows: CEETOX_H295R_ESTRONE, is one of 23 assay component(s) measured or calculated from the CEETOX_H295R assay. It is designed to make measurements of hormone induction, a form of inducible reporter, as detected with absorbance signals by HPLC-MS-MS technology. The biological focus is gain/loss of regulation of steroid biosynthetic process and the technological target is Estrone.
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(=S)SSC(=S)N(CC)CC
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(N1CC(CCC1)C)c1c2c(n(c3c2cccc3)C)c(=O)n(c1)CCOC
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: o1nc2nc(N3CCCCC3)c(N3CCCCC3)nc2n1
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(c1n(Cc2nc(oc2C)c2cc(OC)c(OC)cc2)c2c(n1)ccnc2)Cc1ccc(F)cc1
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: O(c1c(c(ccc1)C)C)CC(=O)Nc1ccc(N2CCCC2)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_TA_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 TA, which is used as a basal promoter. 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: CSc1ccc(O)cc1C
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: Clc1ccc(OCC(=O)N2CCN(CC2)Cc2ccccc2)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: Clc1cc(NC(=O)C(C(c2ccccc2)C)CC(O)=O)ccc1Cl
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: O=C1N(C(=O)c2c1cccc2)c1ncc(cc1)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(c1n(CCC)c(nc1[N+]([O-])=O)CC)c1ccc(F)cc1
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: O(CC(=O)N1CCCc2c1cccc2)c1cc2oc(=O)cc(c2cc1)CC
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: s1c(C(=O)C=2C(N(C(=O)C2O)c2ccccc2)c2ccc([N+]([O-])=O)cc2)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_p53_BLA_p5_ch2 assay is as follows: TOX21_p53_BLA_p5_ch2 was designed measure cleaved reporter gene substrate to 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: Cl[Sn](Cl)(Cl)Cl
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: O1CCN(C(NC(=O)c2occc2)C(=O)c2ccc(cc2)C)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(Nc1ccccc1)c1oc2ccccc2c1NC(=O)C1CC1
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(CC(=O)c1ccc([N+]([O-])=O)cc1)C(=O)CNC(=O)CNC(=O)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_M_19_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-M_19, 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: CCCCS(=O)(=O)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 TOX21_ERa_BLA_Antagonist_ch2 assay is as follows: TOX21_ERa_BLA_Antagonist_ch2 was designed to measure cleaved reporter gene substrate to target nuclear receptor (steroidal) activity at the protein (receptor) level, specifically mapping to ESR1 gene(s) using a positive control of 4-hydroxytamoxifen 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: S=P(N1CC1)(N1CC1)N1CC1
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(nnc1NC(=O)c1n(nc(c1)c1ccccc1)c1ccccc1)C1CC1
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_4H_Pselectin_down assay is as follows: P-Selectin antibody is used to tag and quantify the level of selectin P (granule membrane protein 140kDa, antigen CD62) protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from histamine and IL4 [GeneSymbol:SELP | GeneID:6403 | Uniprot_SwissProt_Accession:P16109]. 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: Oc1ccc2ccccc2c1/N=N/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 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: CC(=O)[O-].CC(=O)[O-].[Mg+2]
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: Fc1ccc(C2N(C(=O)c3c(C2C(=O)NCCN(C)C)cccc3)CCOC)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_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: CC(COc1ccccc1)NN
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(OCC(=O)Nc2cc3c(oc(=O)cc3)cc2)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: s1c(NC(=O)CSc2nc(cc(n2)C)C)c(c(c2ccccc2)c1)C(OCC)=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 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: S(CC(OCC)=O)c1oc(nn1)c1ccncc1
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_4H_Eotaxin3_down assay is as follows: Eotaxin-3 antibody is used to tag and quantify the level of chemokine (C-C motif) ligand 26 protein. Changes in the signals are indicative of protein expression changes when conditioned to simulate proinflammation from histamine and IL4 [GeneSymbol:CCL26 | GeneID:10344 | Uniprot_SwissProt_Accession:Q9Y258]. 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: CCOC(=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: O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1
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: COC(=O)c1cnc(Nc2cc(C)ccc2OC)c2ccccc12
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: S1(=O)(=O)CC2N(C(/SC2C1)=N/C(=O)CCC)CC=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 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: CCNc1ccccc1
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: O1CCn2c3c(nc2C1)cc(NC(=O)Cn1nc(c2c(c1=O)cccc2)c1ccccc1)cc3
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_ERa_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-ERa, also known as human estrogen receptor 1 [GeneSymbol:ESR1 | GeneID:2099 | Uniprot_SwissProt_Accession:P03372]. 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=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1
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_PPARg_BLA_Agonist_ch2 assay is as follows: TOX21_PPARg_BLA_Agonist_ch2 was designed to measure cleaved reporter gene substrate 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: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)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: Fc1ccc(C(NC(=O)C)c2cccnc2)cc1
Answer: | (A) |
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