SMILES
stringlengths 19
183
| Ki
float64 -4.27
1
|
|---|---|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
| -1.924279
|
CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.431364
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
| -2.692847
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
| -2.506505
|
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
| -1.120574
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
| -2.365488
|
COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.44248
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
| -2.365488
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
| -2.146128
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -1.4843
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
| -2.31597
|
CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.586587
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
| -2.941511
|
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
| -2.372912
|
C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.329059
|
C=CCC1Oc2ccc(F)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.579784
|
C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.361728
|
C=CCC1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.612784
|
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.845098
|
C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.361728
|
C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.278754
|
C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.342423
|
C=CCC1Oc2cccc(C#N)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.968483
|
C=CCC1Oc2cccc(CN)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.146128
|
C=CCC1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.733999
|
C#CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
| -1.143015
|
C=CCC1Oc2cccc(COC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.255273
|
C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.716003
|
C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.60206
|
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.440909
|
C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.082785
|
C=CCC1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.819544
|
C#CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
| -0.623249
|
C=CCC1Oc2c(C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.30103
|
C=CCC1Oc2cccc(OCC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.812913
|
C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| 0.022276
|
C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.531479
|
C=CCC1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.322219
|
C=CCC1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.725912
|
C=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.70757
|
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
| -0.559803
|
C=CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
| -1.944483
|
C=CCC1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.687529
|
C=CCC1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.447158
|
C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.778151
|
C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.643453
|
C=CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
| -1.079181
|
C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| 0.236572
|
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
| -2.832509
|
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
| -3.674677
|
O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
| -2.1959
|
Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
| 1
|
O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
| -0.776701
|
CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
| -0.31973
|
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
| 1
|
COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
| -0.908485
|
COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
| -0.60206
|
CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.39794
|
COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
| -2.318063
|
CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.568202
|
COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
| -1.69897
|
CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.146128
|
COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
| -1.792392
|
COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
| -2.708421
|
COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
| -0.322219
|
COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
| -2.025306
|
COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
| -0.954243
|
C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.908485
|
C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.431364
|
CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -3.50515
|
COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
| -0.995635
|
CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -0.69897
|
COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
| -0.977724
|
C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.65629
|
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
| -1.621176
|
C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -3.805229
|
C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
| -3.929981
|
C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -3.219323
|
C=C1C=C(C)CC(C)(C)C1Cc1ccc2nonc2c1
| -3.921998
|
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.342225
|
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
| -3.833275
|
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
| -3.73432
|
C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
| -3.914608
|
C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.444201
|
C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
| -3.01536
|
C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
| -3.645127
|
C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.376394
|
COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
| -3.409933
|
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
| -3.100715
|
C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
| -3.613736
|
C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
| -3.426511
|
CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -1.70757
|
CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.113943
|
CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.726727
|
CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
| -2.564666
|
CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.595496
|
CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
| -2.874482
|
CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
| -2.198657
|
CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.414973
|
CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
| -2.910091
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL2034 Ki
ChEMBL2034 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 Glucocorticoid receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 750 |
| 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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