SMILES
stringlengths 27
451
| Ki
float64 -4.75
0.6
|
|---|---|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
| -2.825426
|
CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.201124
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
| -2.913284
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
| -3.163161
|
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
| -0.462398
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
| -2.982271
|
COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.642465
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -0.929419
|
C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.089905
|
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.4133
|
C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.120574
|
C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.983626
|
C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.390935
|
C#Cc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
| -2.812913
|
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.313867
|
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
| -3.441066
|
C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.378398
|
CCC1CCNc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
| -0.954243
|
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
| -0.095572
|
CC1(C)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.079181
|
C[C@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2C1CCC(F)(F)F
| -0.30103
|
CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -0.954243
|
CCCC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.462398
|
CCC1CCN(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
| -2.419956
|
CCC1(CC)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.763428
|
CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
| -1.857332
|
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
| -3.077731
|
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3
| -1.278754
|
CC(C)CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.342423
|
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCC[C@H]31
| -0.90309
|
CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
| -2.799341
|
CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
| -1.066947
|
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
| -2.748188
|
CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.113943
|
O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
| -2.255273
|
C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
| -0.954243
|
Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
| -2.113943
|
CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
| -2.287802
|
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@H]1C
| -0.778151
|
C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
| -1.892095
|
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
| -0.939519
|
C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
| -1
|
CCCN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
| -1.799341
|
O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
| -3.113943
|
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NCC3
| -1.78533
|
CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@@H]21
| -1.897627
|
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCC3
| -1.612784
|
CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
| -2.812913
|
CC1(C)CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.447158
|
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
| -0.69897
|
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@]31C
| -0.954243
|
CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
| -1
|
C[C@H]1N(C)c2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
| -1.518514
|
CN1c2cc3c(cc2[C@@]2(C)CCCC[C@@H]12)c(C(F)(F)F)cc(=O)n3C
| -1.986772
|
CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
| -1.886491
|
CN1c2cc3c(cc2[C@H]2CCCC(C)(C)[C@H]21)c(C(F)(F)F)cc(=O)n3C
| -1.770852
|
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
| -1.954243
|
C[C@H]1Nc2cc3c(cc2[C@H]1C)c(C(F)(F)F)cc(=O)n3C
| -1
|
C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
| -1.361728
|
C[C@@H]1Cc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
| -0.954243
|
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C1(C)C
| -1.322219
|
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
| -0.60206
|
CN1CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc21
| -2.222716
|
C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.230449
|
C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
| -1.322219
|
C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
| -1.973128
|
C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.283979
|
C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -3.833147
|
C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
| -3.809829
|
C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -3.056524
|
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.288249
|
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
| -3.431042
|
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
| -3.799547
|
C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C
| -0.041393
|
C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.181272
|
C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -2.842609
|
C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
| -3.365113
|
C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.175222
|
COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
| -3.478278
|
C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O
| -3.823605
|
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.161068
|
C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.805297
|
C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
| -3.20167
|
CC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
| -1.880814
|
CC1=CC(C)(C)Nc2cc3nc(O)cc(C)c3cc21
| -1.792392
|
CC1(C)Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
| -2.276462
|
CC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
| -1.863323
|
CCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
| -1.462398
|
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC1(CCCCC1)CC3
| -0.954243
|
CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1C
| -1
|
CCC1(CC)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
| -2.0086
|
CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C
| -2.826075
|
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)CC3
| -1.748188
|
CCC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
| -2.399674
|
CCCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
| -1.838849
|
CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)C1(C)C
| -2.553883
|
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N1CCCC1(C)CC3
| -1.892095
|
CN1c2cc3c(cc2CCC1(C)C)c(C(F)(F)F)cc(=O)n3C
| -1.230449
|
CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)n(C)c1c2C
| -2.941511
|
Cc1c2c(cc3c(C(F)(F)F)cc(O)nc13)C(C)CC(C)(C)N2
| -1.929419
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL1871 Ki
ChEMBL1871 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 Androgen receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 659 |
| 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.
- Downloads last month
- 107