SMILES stringlengths 14 100 | Ki float64 -5 2 |
|---|---|
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)cn23)c1 | -1.041393 |
Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1 | -3.653213 |
O=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1 | -3.531479 |
O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12 | -2.740363 |
CCc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 | -3.322219 |
CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1 | -3.342423 |
CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 | -3.623249 |
COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O | -3.653213 |
CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21 | -1.340444 |
CC(C)n1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21 | -1.089905 |
CCCCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21 | -1.176091 |
O=c1o[nH]c2c1c(=O)c1cc(F)c(Cl)cc1n2Cc1ccccc1 | -1.562293 |
CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(Cc3ccccc3)c21 | -3.104146 |
CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(Cc3cccc(O)c3)c21 | -2.432969 |
CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(CCOCc3ccccc3)c21 | -3.689664 |
CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(CCO)c21 | -3.065206 |
CCn1c2cc(Cl)c(OC)cc2c(=O)c2c(=O)o[nH]c21 | -3.431042 |
CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21 | -0.643946 |
CN1CCC(N(C)c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 | -2 |
CN(c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2n1)C1CCCCC1 | -1.690196 |
CN1CCC(Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 | -2.20412 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1 | -1.322219 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCNC4)nn23)c1 | -1.973128 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCOCC4)nn23)c1 | -1.643453 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1 | -1.041393 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCC4)nn23)c1 | -1.732394 |
FC(F)(F)c1cccc(-c2nnc3ccc(NCC4CC4)nn23)c1 | -1.69897 |
COc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 | -2.991226 |
COc1cccc(-c2nnc3ccc(NC4CC4)nn23)c1 | -2.612784 |
Fc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 | -2.322219 |
Fc1cccc(-c2nnc3ccc(NC4CC4)nn23)c1 | -2.633468 |
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CC4)nn23)c1 | -1.255273 |
c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1 | -3.255273 |
Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -2.553883 |
CN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -1.146128 |
O=c1[nH]c(CN2CCCCC2)nc2c1sc1ccc(Cl)cc12 | -1.079181 |
O=c1[nH]c(CN2CCCNC2)nc2c1sc1ccc(Cl)cc12 | -1.041393 |
O=c1[nH]c(CN2CCOCC2)nc2c1sc1ccc(Cl)cc12 | -2.521138 |
O=c1[nH]c(CN2CCCC(O)C2)nc2c1sc1ccc(Cl)cc12 | -1.518514 |
O=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12 | -1.623249 |
CNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -1.851258 |
CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -1.230449 |
CN(C)CCCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -1.041393 |
O=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12 | -1.643453 |
O=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12 | -1.963788 |
O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12 | 0.045757 |
O=c1[nH]c(CNc2ccc(O)cc2)nc2c1sc1ccc(Cl)cc12 | -2.029384 |
COc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1 | -1.963788 |
O=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12 | -1.819544 |
Cc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1 | -1.579784 |
Cc1ccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)cc1O | -1.255273 |
O=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12 | -1.690196 |
O=c1[nH]c(COc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12 | -1.20412 |
CN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1 | -0.69897 |
CN(C)Cc1nc2c(sc3ccccc32)c(=O)[nH]1 | -2.471292 |
Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.50515 |
CN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1 | -1.041393 |
CCc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.556303 |
CC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.30103 |
C=Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -0.954243 |
CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1 | -0 |
C#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -0.69897 |
CN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.60206 |
CN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1 | -0.477121 |
CN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1 | -0.60206 |
CC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.812913 |
CN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1 | -0.778151 |
CN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1 | -0.477121 |
CN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1 | -0.69897 |
CN(C)Cc1nc2c(sc3ccc(-c4cccc(O)c4)cc32)c(=O)[nH]1 | -0 |
Cc1ccccc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.146128 |
CCc1ccc(-c2ccc3sc4c(=O)[nH]c(CN(C)C)nc4c3c2)cc1 | -0.69897 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(C#N)cc4)cc32)c(=O)[nH]1 | -0.69897 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1 | -0.30103 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(N)cc4)cc32)c(=O)[nH]1 | -0.30103 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1 | -1.079181 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1 | -0 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1 | -0.60206 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(Cl)c(F)c4)cc32)c(=O)[nH]1 | -0.90309 |
CN(C)Cc1nc2c(sc3ccc(-c4cc(F)cc(Cl)c4)cc32)c(=O)[nH]1 | -0.477121 |
CN(C)Cc1nc2c(sc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)c(=O)[nH]1 | -0.60206 |
CN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1 | -0.60206 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1 | -0.90309 |
CN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1 | -0.90309 |
Cc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1 | -1.041393 |
CN(C)Cc1nc2c(sc3ccc(-c4cccnc4)cc32)c(=O)[nH]1 | -0.30103 |
CN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1 | -1.462398 |
CN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1 | -0.60206 |
CN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1 | -2.432969 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1 | -0 |
CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1 | 0.221849 |
O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12 | 0.09691 |
O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12 | -0.30103 |
O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12 | -0.30103 |
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12 | -0.69897 |
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12 | -0.477121 |
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12 | 0.154902 |
N#Cc1ccc(-c2ccc3sc4c(=O)[nH]c(CN5CC[C@H](O)C5)nc4c3c2)cc1 | -0.60206 |
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(/C=C/C3CC3)cc12 | 0.09691 |
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12 | -2.107193 |
End of preview. Expand in Data Studio
MoleculeACE ChEMBL2147 Ki
ChEMBL2147 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 Serine/threonine-protein kinase pim-1 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1456 |
| 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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