Dataset Viewer
SMILES
stringlengths 17
375
| Ki
float64 -4.97
0.35
|
|---|---|
CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C([C@@H](O)c2ccc(Cl)c(Cl)c2)C1
| -3.617
|
CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1
| -1.037426
|
Cc1ccc(C2OC(=O)OC3(c4ccc(C)cc4)CCN(C)CC23)cc1
| -3.913284
|
Cc1ccc([C@H](O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
| -4.02735
|
CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
| -3.755875
|
CN1CCC(O)(c2ccc(Cl)cc2Cl)C([C@@H](O)c2ccc(Cl)cc2Cl)C1
| -3.638489
|
CN1CCC(O)(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(Cl)cc2Cl)C1
| -3.562293
|
CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
| -3.153205
|
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
| -0.356026
|
CNCCC(Oc1ccccc1OC)c1ccccc1
| -1.477121
|
CN(C)Cc1ccccc1Sc1ccc(C(F)(F)F)cc1N
| -3.309204
|
COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
| -3.42341
|
CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
| -2.060698
|
CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
| 0.259637
|
CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
| -1.477121
|
OC1(c2ccc(Cl)cc2)c2cccc(F)c2C2=NCCN21
| -1.363612
|
Fc1ccc(CCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
| -2.041393
|
Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
| -1.940018
|
CN(CCCc1ccccc1)C1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
| -2.531479
|
c1ccc(CCCNC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
| -2.20412
|
COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
| -0.462398
|
Fc1ccc(CCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
| -2
|
COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
| -1.558709
|
OC1(c2ccccc2)c2ccccc2C2=NCCN21
| -3.029384
|
c1ccc(CN2CCC(NCCOC(c3ccccc3)c3ccccc3)CC2)cc1
| -1.919078
|
c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
| -1.255273
|
NCCc1ccc(O)c(O)c1
| -3.80618
|
OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
| -0.230449
|
OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
| -0.021189
|
COC(=O)C1C(c2ccc(OC)c(OC)c2)CC2CCC1N2C
| -3.186391
|
c1ccc(CCCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
| -1.845098
|
COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
| -0.778151
|
Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
| -1.939519
|
CN(CCc1ccc(F)cc1)CC1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
| -1.954243
|
COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
| -1.012837
|
Clc1ccc(C2c3ccccc3C3=NCCN32)cc1
| -1.361728
|
OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCCN21
| -0.303196
|
OC1(c2ccc3ccccc3c2)c2ccc3ccccc3c2C2=NCCN21
| -0.451786
|
OC1(c2ccc(Cl)cc2)c2ccc3ccccc3c2C2=NCCN21
| -1.434569
|
OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
| -2.181844
|
OC1(c2ccc3ccccc3c2)c2ccccc2C2=NCCN21
| -1.653213
|
Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
| -0.206826
|
Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
| 0.136677
|
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -0.861634
|
Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -0.041393
|
Fc1ccc(C(OCCC2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
| 0.004365
|
Fc1ccc(C(OCCC2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
| -1.20412
|
Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
| 0.148742
|
Fc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
| -0.113943
|
Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
| -0.724276
|
Fc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
| 0.346787
|
Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
| -0.004321
|
CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
| -0.720159
|
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
| -4.218536
|
Fc1ccc(C(OCCNCCCNCCc2ccccc2)c2ccc(F)cc2)cc1
| -1.447158
|
O=C1CN(CCc2ccccc2)CCN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -3.155336
|
CN(CCCc1ccccc1)CCCN(C)CCOC(c1ccccc1)c1ccccc1
| -2.08636
|
COC(=O)C1C(c2ccc(/C=C\Br)cc2)CC2CCC1N2C
| -0.491362
|
O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -1.78533
|
O=C(Cc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -1.732394
|
CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
| -2.507856
|
O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -1.70757
|
COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C
| -1.342423
|
CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
| -1.477121
|
CN(CCOC(c1ccc(F)cc1)c1ccc(F)cc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -1.414973
|
O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -1.732394
|
O=C1CN(CCOC(c2ccccc2)c2ccccc2)CCN1CCCc1ccccc1
| -3.913814
|
COC(=O)C1C2CCC(CC1c1ccc(C=C(Br)Br)cc1)N2
| -0.748188
|
C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
| -3.69
|
COC(=O)C1C(c2ccc(C=C(Br)Br)cc2)CC2CCC1N2C
| -0.828015
|
O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
| -2.70757
|
COC(=O)C1C2CCC(CC1c1ccc(/C=C\Br)cc1)N2
| -0.591065
|
CN1C2CCC1C(C(=O)NCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
| -1.264818
|
CN1C2CCC1C(C(=O)NCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
| -1.33646
|
CN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
| -0.826075
|
CN1C2CCC1C(C(=O)NCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
| -1.813581
|
CN([C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
| -3.447158
|
CC(C)N(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| -2.267172
|
CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
| -1.618048
|
COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
| -3.521138
|
COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
| -1.732394
|
COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
| -2.641474
|
COC(=O)C1C(c2cccc(-c3ccccc3)c2)CC2CCC1N2C
| -0.945961
|
COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C
| -1.474216
|
COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
| -2.260071
|
CC(C)OC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)CN2C
| 0.045757
|
COC(=O)C1C2CCC(C[C@@H]1c1ccc(I)cc1)CN2C
| 0.318759
|
CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
| -1.69897
|
CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(O)ccc2c1
| -0.778151
|
CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(F)ccc2c1
| -1.857332
|
COc1ccc2cc([C@H]3C4CCC(C4)[C@@H]3CN(C)C)ccc2c1
| -1.80618
|
CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
| -1.80618
|
CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
| -2.633468
|
CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(OC)ccc2c1
| -1.778151
|
CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
| -2.049218
|
CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(Br)cc1)C2
| -0.69897
|
O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
| -0.69897
|
CN1C2CCC1C(C(=O)OCCF)C(c1ccc(Br)cc1)C2
| -0.69897
|
O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
| -0.69897
|
O=C(OCCF)C1C2CCC(CC1c1ccc(I)cc1)N2
| -0.69897
|
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in Data Studio
MoleculeACE ChEMBL238 Ki
ChEMBL238 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 Sodium-dependent dopamine transporter target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1052 |
| 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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