SMILES
stringlengths 16
130
| Ki
float64 -4.95
1.74
|
|---|---|
COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3)c2)CC1
| -0.113943
|
c1ccc(N2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
| -0.60206
|
CC1Cc2cccc3c2N1C(=O)C(N1CCN(Cc2ccc(Cl)cc2)CC1)CC3
| -0.954243
|
CC1(C)Cc2cccc3c2N1C(=O)C(N1CCN(Cc2ccc(Cl)cc2)CC1)CC3
| -1.278754
|
Cc1ccc(CN2CCN(C3CCc4cccc5c4N(CC5)C3=O)CC2)cc1
| -0.60206
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -3.600973
|
Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
| -1.158362
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O
| -3.139879
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2
| -2.513218
|
CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2ccccc21
| -3.179264
|
O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
| -0.944483
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
| -2.542825
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -3.267172
|
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
| -3.587935
|
O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3
| -0.60206
|
CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
| -3
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2
| -2.83187
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
| -2.544068
|
O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
| -0.477121
|
Cc1ccc(CN2CCN(C3CCc4cccc5c4N(C3=O)C(C)(C)C5)CC2)cc1
| -1.079181
|
COc1cc(C)ccc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
| -1.531479
|
c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
| -1.672098
|
COc1ccc(Cl)cc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
| -1.462398
|
OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
| -2.691965
|
Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
| -2.93852
|
CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc21
| -0.60206
|
O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
| -0.20412
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
| -2.592177
|
O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
| -2.021189
|
Cc1ccc(CN2CCN(C3CCc4cccc5c4N(C3=O)C(C)C5)CC2)cc1
| -1
|
O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
| -2.565848
|
O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
| -3.33646
|
c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
| -1.167317
|
c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
| -0.954243
|
Oc1nc2ccccc2n1C1CCN(Cc2ccn(-c3ccccc3)c2)CC1
| -2.810233
|
C1=C(c2ccccc2)CCN(Cc2ccn(-c3ccccc3)c2)C1
| -0.60206
|
CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2
| -2.733197
|
Fc1ccc(C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
| -1.833147
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
| -3.056905
|
Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
| -0.414973
|
FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
| -0.462398
|
Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1
| -2.346353
|
COc1ccc(C)cc1CN1CCN(C2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1
| -1.812913
|
c1ccc(-n2ccc(CN3CCN(c4ccccn4)CC3)c2)cc1
| -0.20412
|
O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -2.724276
|
Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
| -0.230449
|
O=C1NCN(c2ccccc2)C12CCN(Cc1ccn(-c3ccccc3)c1)CC2
| -2.303196
|
OC1(c2ccc(Cl)cc2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
| -2.511883
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2
| -2.898176
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
| -2.079181
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
| -2.235528
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
| -2.80618
|
COc1cccc(C(=O)CCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -0.60206
|
COc1cccc(CNCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -1.361728
|
COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
| -1.14814
|
COc1ccccc1N1CCN(CCCNC(=O)C2CCCc3cccc(OC)c32)CC1
| -1.690196
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
| -1.507586
|
COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1
| -0.230449
|
COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -1.39794
|
COc1cccc(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -0.732394
|
COc1cccc(C(=O)CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -1.322219
|
COc1ccc2c(c1)C(NCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
| -1.662758
|
Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
| -0.811474
|
N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
| -0.740165
|
Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
| -0.960851
|
Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1
| -1.43072
|
C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
| -1.958564
|
COc1cccc(NC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -1.623249
|
COc1ccc2c(c1)C(=O)N(CCN1CCN(c3ccc(Cl)cc3)CC1)CC2
| -2.149219
|
COc1cccc(C(=O)CCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -2.447158
|
Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
| -1.832509
|
COc1cccc2c1CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
| -1.623249
|
N#Cc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
| -1.43072
|
COc1cccc(C(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
| -1.633468
|
COc1cc(N)c(Cl)cc1C(=O)NCCN1CCN(c2ccccc2OC)CC1
| -1.278754
|
COc1cccc(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
| -0.079181
|
COc1cccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -2.30963
|
Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1
| -1.079543
|
COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
| -1.342423
|
COc1cccc(C(=O)N(C)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -2.255273
|
COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
| -0.888236
|
COc1ccccc1N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
| -1.568202
|
COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
| -1.826075
|
COc1cccc(C(=O)NCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| -2.382017
|
COc1cccc2c1CCCC2CCCN1CCN(c2ccc(Cl)cc2)CC1
| -2.619093
|
COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
| 1.39794
|
COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
| -0.828047
|
N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
| -1.530712
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1
| -0.72214
|
COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
| -1.633468
|
COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
| -1.180126
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
| -1.611405
|
COc1ccccc1N1CCN(Cc2cccc(-c3ccccc3)c2)CC1
| -0.90309
|
Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
| -1.788168
|
COc1ccc2c(c1)C(CCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
| -2.592177
|
COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
| -1.341237
|
Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
| -1.80618
|
Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
| -0.483098
|
Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
| -3.113943
|
Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
| -0.379901
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL219 Ki
ChEMBL219 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 D(4) dopamine receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1865 |
| 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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