Dataset Viewer
SMILES
stringlengths 32
79
| Ki
float64 -4.35
1.52
|
|---|---|
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
| -2.079181
|
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
| -3.778151
|
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
| -0.80618
|
COc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
| -2
|
COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1
| 0.30103
|
Cc1nc(N)c2ccc(C)c(C(=O)Nc3ccn[nH]3)c2n1
| -3.658011
|
Cc1cc(C(=O)Nc2ccn[nH]2)c2nc(C)nc(N)c2c1
| -0.845098
|
Cc1nc(N)c2cc(CN3CCOCC3)cc(C(=O)Nc3ccn[nH]3)c2n1
| -1.176091
|
Cc1nc(N)c2cc(CN(C)C)cc(C(=O)Nc3ccn[nH]3)c2n1
| -2.274158
|
Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
| 0.30103
|
Cc1ccc(NC(=O)c2c(C)ccc3c(N)nc(C)nc23)cn1
| -3.658011
|
Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
| 0.30103
|
Cc1nc(N)c2cccc(C(=O)Nc3ccc(N(C)C)nc3)c2n1
| -1.732394
|
Cc1nc(N)c2ccc(C)c(C(=O)Nc3ccc(N(C)C)nc3)c2n1
| -2
|
Cc1cc(C(=O)Nc2ccc(N(C)C)nc2)c2nc(C)nc(N)c2c1
| -1.079181
|
Cc1nc(N)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
| -0
|
Cc1nc(N)c2ccc(C)c(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
| -2.800029
|
Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
| 0.522879
|
Cc1nc(N)c2cccc(C(=O)Nc3cn[nH]c3)c2n1
| -0.778151
|
Cc1nc(N)c2ccc(C)c(C(=O)Nc3cn[nH]c3)c2n1
| -2
|
Cc1cc(C(=O)Nc2cn[nH]c2)c2nc(C)nc(N)c2c1
| -0.69897
|
CSc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
| -1.724276
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4)n3)cc2s1
| -1.60206
|
CC(=O)Nc1nc2ccc(-c3ccnc(SCc4ccccc4)n3)cc2s1
| -1.672098
|
CC(=O)Nc1nc2ccc(-c3ccnc(Oc4ccccc4)n3)cc2s1
| -2.0086
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccccc4)n3)cc2s1
| -2.021189
|
CC(=O)Nc1nc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2s1
| -3.78533
|
CC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
| -1.929419
|
CC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1
| -2.781755
|
CC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1
| -3.004321
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4F)n3)cc2s1
| -1.662758
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1
| -1.491362
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1
| -1.643453
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C)n3)cc2s1
| -1.491362
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(C)c4)n3)cc2s1
| -1.724276
|
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1
| -1.770852
|
COc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
| -2.158362
|
COc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
| -1.681241
|
COc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -1.255273
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(F)c4)n3)cc2s1
| -1.78533
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1
| -1.672098
|
COc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
| -1.255273
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(F)cc4)n3)cc2s1
| -2.149219
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(C)cc4)n3)cc2s1
| -1.763428
|
COc1ccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -1.763428
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccncc4)n3)cc2s1
| -2.10721
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1
| -2.056905
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1
| -2.053078
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1
| -1.50515
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCCCN4CCOCC4)n3)cc2s1
| -2.170262
|
CC(=O)Nc1nc2ccc(-c3ccnc(OCCN4CCOCC4)n3)cc2s1
| -3.190332
|
COCCCOc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
| -2.522444
|
CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
| -1.380211
|
COc1ccc(C(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -3.495544
|
COc1ccc(S(=O)(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -2.068186
|
COc1ccc(S(=O)(=O)N(C)c2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -1.880814
|
CCN(c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1)S(=O)(=O)c1ccc(OC)cc1
| -1.792392
|
CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1
| -1.612784
|
CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
| -1.812913
|
CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4cccc(F)c4)n3)cc2s1
| -1.924279
|
CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(F)cc4)n3)cc2s1
| -2.91698
|
CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
| -1.913814
|
CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
| -1.579784
|
COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)ccn2)cc1
| -1.113943
|
COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
| -0.20412
|
COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
| -0.954243
|
COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
| -1.681241
|
COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
| -0.146128
|
COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
| -0.079181
|
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc2s1
| -0.146128
|
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(F)c4)c3)cc2s1
| -0.041393
|
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
| -0.079181
|
CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
| -1.208173
|
CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
| -0.146128
|
COC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
| -0.176091
|
CN(C(=O)c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2)c1ccccc1Cl
| -0.079181
|
CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
| -0.243038
|
CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)N3CCOCC3)cc1OCC2)c1ccccc1Cl
| -1.491362
|
CN(C(=O)c1cc2c(s1)-c1ccc(-c3cn[nH]c3)cc1OCC2)c1ccccc1Cl
| 0.221849
|
CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccncc1Cl
| -2.674861
|
CN(C(=O)c1cc2c(s1)-c1ccc(-c3cn[nH]c3)cc1OCC2)c1ccncc1Cl
| -1.812913
|
CNC(=O)c1ccc(N(C)C(=O)c2cc3c(s2)-c2ccc(C(=O)NC)cc2OCC3)c(Cl)c1
| -0.39794
|
CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N(C)C)cc3Cl)sc1-2
| -0.454845
|
Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
| -0.748188
|
O=S(=O)(Nc1cc(-c2ccc3ncsc3c2)cnc1Cl)c1ccc(F)cc1
| -1.11227
|
CC(=O)Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
| -0.146128
|
Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
| -1.041393
|
O=S(=O)(Nc1cc(-c2ccc3nccn3n2)cnc1Cl)c1ccc(F)cc1
| -0.78533
|
CC(=O)Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
| -0.079181
|
Nc1cn2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1
| -0.447158
|
O=S(=O)(Nc1cc(-c2ccc3nccn3c2)cnc1Cl)c1ccc(F)cc1
| -1.361728
|
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
| -0.518514
|
Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1
| -2.075547
|
O=S(=O)(Nc1cc(-c2ccc3nc[nH]c3c2)cnc1Cl)c1ccc(F)cc1
| -1.832509
|
CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
| -1.672098
|
Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2o1
| -0.857332
|
O=S(=O)(Nc1cc(-c2ccc3ncoc3c2)cnc1Cl)c1ccc(F)cc1
| -1.414973
|
O=S(=O)(Nc1cc(-c2ccc3nncn3c2)cnc1Cl)c1ccc(F)cc1
| -1.70757
|
O=S(=O)(Nc1cc(-c2ccc3sncc3c2)cnc1Cl)c1ccc(F)cc1
| -1.880814
|
O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
| 0.045757
|
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in Data Studio
MoleculeACE ChEMBL4005 Ki
ChEMBL4005 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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 960 |
| 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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