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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