SMILES
stringlengths 14
176
| Ki
float64 -5
1.73
|
|---|---|
Nc1[nH]cnc2nnc(-c3ccc(Cl)cc3)c1-2
| -2.69897
|
Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C2=O)cc1C
| -3.69897
|
O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
| -3
|
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2
| -3.39794
|
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1
| -4.30103
|
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(I)cc1
| -2.90309
|
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1
| -2.778151
|
O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2)s1
| -4.763428
|
COc1cc(SC)ccc1C(=O)Nc1nnc(CCc2ccccc2)s1
| -3.30103
|
O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1I
| -3.113943
|
O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(I)cc1
| -2.60206
|
Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
| -1.292256
|
COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
| -2.977724
|
N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
| -2.477121
|
N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
| -2.886491
|
COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
| -1.643453
|
COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
| -2.30103
|
COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
| -2.591065
|
COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
| -2.477121
|
COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
| -3.255273
|
COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1
| -3.255273
|
Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
| -1.20412
|
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12
| -0.612784
|
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12
| -0.946943
|
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
| 0.124939
|
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
| -0.50515
|
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
| -0.921686
|
COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1
| -3.100371
|
O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Cl
| -2.963788
|
O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1Cl
| -2.880814
|
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccc1Cl
| -2.608526
|
O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1
| -2.60206
|
O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(F)cc1
| -2.567026
|
O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccccc1Cl
| -2.434569
|
O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccccc1Cl
| -2.352183
|
O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(Cl)cc1
| -2.33646
|
O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccc(F)cc1
| -2.322219
|
COc1ccc(CSc2nnc(NC(=O)c3ccc(F)cc3)s2)cc1
| -2.290035
|
COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
| -2.276462
|
O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(F)cc1
| -2.222716
|
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1
| -2.017033
|
O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccc(Cl)cc1
| -1.963788
|
O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(F)cc1
| -1.94939
|
O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Cl
| -1.919078
|
O=C(Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccc(Cl)cc1
| -1.863323
|
O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1
| -1.845098
|
O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cl)cc1
| -1.672098
|
Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
| -2.079181
|
Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1
| -1.30103
|
Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(F)c4)ncnc32)cc1
| -2
|
Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(F)cc2)cc1
| -2.30103
|
Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4)ncnc32)cc1
| -2.643453
|
Fc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccccc1
| -2.863323
|
Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
| -1.60206
|
Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccccc2)cc1
| -3.30103
|
Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4Cl)ncnc32)cc1
| -2.30103
|
Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
| -1.90309
|
Clc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
| -1.90309
|
Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
| -2.20412
|
Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
| -0.30963
|
CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -3.863323
|
CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.414973
|
CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
| -3.681241
|
CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
| -3.079181
|
CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
| -3.176091
|
CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
| -2.60206
|
CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.60206
|
CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.60206
|
CSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.60206
|
CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
| -2.755875
|
CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1
| -2.041393
|
CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
| -2.986772
|
CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
| -2.342423
|
CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
| -2.531479
|
CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
| -2.30103
|
CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
| -2.342423
|
CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
| -2.60206
|
CCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
| -2.591065
|
CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
| -2.477121
|
CSc1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
| -2.69897
|
CCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.518514
|
CCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
| -2.39794
|
CCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
| -2.718007
|
CCCSc1nc(N(CC)CC)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.447158
|
CCCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2
|
CCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
| -2.944483
|
CCCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
| -2.50515
|
CCOCCNc1nc(SC)nc2c1cnn2CC(Br)c1ccccc1
| -2.740363
|
CSc1nc(N2CCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
| -3.146128
|
CSc1nc(N2CCCCC2)c2cnn(CC(Br)c3ccccc3)c2n1
| -2.944483
|
CSc1nc(N2CCOCC2)c2cnn(CC(Br)c3ccccc3)c2n1
| -2.986772
|
CSc1nc(NCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
| -2.278754
|
CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1
| -2.431364
|
CCCNc1nc(N(C)C)nc2c1cnn2CC(Cl)c1ccccc1
| -2.50515
|
CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.447158
|
CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -2.20412
|
CC(C)(C)N1CN(c2ccc(Cl)cc2)C(N)=C2C=NN=C21
| -2.716003
|
O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
| -1.954243
|
O=C(Nc1nnc(COc2ccccc2)s1)c1cccs1
| -2.444045
|
O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
| -2.556303
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL1862 Ki
ChEMBL1862 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library.
The task is to predict the inhibitor constant (Ki) of molecules against the Tyrosine-protein kinase abl1 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 794 |
| Recommended split | activity_cliff |
| Recommended metric | RMSE |
References
[1] B. Zdrazil et al., “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,” Nucleic Acids Research, vol. 52, no. D1, Nov. 2023, doi: https://doi.org/10.1093/nar/gkad1004.
[2] D. van Tilborg, A. Alenicheva, and F. Grisoni, “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,” Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022, doi: https://doi.org/10.1021/acs.jcim.2c01073.
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