SMILES
stringlengths 17
217
| Ki
float64 -4.86
1.7
|
|---|---|
CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -2.161368
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -1.556303
|
c1ccc(N2CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
| -3.383815
|
Oc1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
| -1.752048
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O
| -2.633468
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
| 0.045757
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1Cc1ccccc1-2
| -2.230449
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
| -0.146128
|
O=C1Cc2c(ccc(Cl)c2N2CCN(Cc3ccccc3)CC2)N1
| -2.771808
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)cc1
| -2.44248
|
COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
| -2.900001
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -0.535716
|
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
| -2.300008
|
CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
| -3.730782
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)Cc1ccccc1-2
| -3.164353
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
| -2.041393
|
O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1
| -0.732394
|
OC1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1
| -3.603144
|
CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2
| -2.342423
|
c1ccc(CN2CCN(c3cccc4[nH]cnc34)CC2)cc1
| -2.939769
|
Fc1ccc(C(OCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccc(F)cc2)cc1
| -2.330414
|
O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
| -1.278754
|
O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
| -0.892095
|
Fc1ccc(C(OCCOC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
| -3.401401
|
O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
| -0.612784
|
O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
| -2.531479
|
Oc1cccc(N2CCN(Cc3ccccc3)CC2)c1
| -1.460898
|
c1ccc(CN2CCN(c3cccc4[nH]ccc34)CC2)cc1
| -1.549003
|
CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2
| -2.285557
|
CCN(CC)CCOCCOC1(c2ccccc2)CCCC1
| -3.78533
|
Fc1ccc(C(O[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCc2ccccc2)c2ccc(F)cc2)cc1
| -1.139879
|
C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
| -2.113943
|
O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
| -1.380211
|
Brc1ccc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c12
| -1.748188
|
FC(F)(F)c1nc2c(N3CCN(Cc4ccccc4)CC3)cccc2[nH]1
| -1.167317
|
Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1
| -1.861534
|
O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
| -1.447158
|
Clc1ccc2[nH]ccc2c1N1CCN(Cc2ccccc2)CC1
| -1.979093
|
O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1Cc1ccccc1-2
| -2.633468
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1
| -2.049218
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
| -1.725912
|
Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
| -1.801404
|
CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1
| -1.963788
|
CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
| -3.115611
|
COc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
| -2.428135
|
N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
| -2.717671
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
| -2.247973
|
CCCN1CCC[C@@H](c2cccc(Br)c2)C1
| -2.232996
|
CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
| -2.706718
|
CCN1CCC[C@@H](c2cccc(C#N)c2)C1
| -2.710963
|
O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
| -1.278754
|
CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1
| -1.748188
|
Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
| -2.576341
|
N#Cc1ccccc1N1CCN(CNC(=O)c2ccc(Cl)cc2)CC1
| -2.778151
|
CCCN1CCC[C@@H](c2ccccc2)C1
| -2.890421
|
CCCc1cccc([C@@H]2CCCN(CCC)C2)c1
| -1.934498
|
CCCN1CCC[C@@H](c2cccc(SC)c2)C1
| -2.143015
|
CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
| -2.230449
|
Cc1cccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)c1
| -2.666518
|
CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
| -2.428135
|
C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
| -1.220108
|
CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
| -1.892095
|
CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)C1
| -3.055378
|
CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
| -1.78533
|
N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
| -1.556303
|
Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
| -0.531479
|
CCCN1CCC[C@@H](c2cccc(C)c2)C1
| -2.758155
|
CCCN1CCC[C@@H](c2cccc(CO)c2)C1
| -3.16465
|
N#Cc1cccc([C@@H]2CCCNC2)c1
| -2.800029
|
Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1
| -1.690196
|
C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
| -2.818226
|
CCCN1CCC[C@@H](c2ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c2)C1
| -2.528917
|
CN1CCC[C@@H](c2cccc(C#N)c2)C1
| -3.245266
|
COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
| -2.240549
|
CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
| -2.990339
|
N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
| -1.770852
|
CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
| -1.832509
|
CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
| -3.150449
|
Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1
| -1.753583
|
COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
| -3.394452
|
N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
| -3.356026
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1
| -1.819544
|
CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
| -3.332438
|
CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1
| -3.493179
|
CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
| -2.021189
|
COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
| -3.161368
|
O=C(NCN1CCN(c2ccccc2Cl)CC1)c1cccc(Cl)c1
| -2.561101
|
C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
| -2.5302
|
Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
| 0.283997
|
CCCN1CCC[C@@H](c2cccc(C=O)c2)C1
| -1.919078
|
COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
| -3.392697
|
Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
| -4.079181
|
Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
| -4
|
Clc1ccc(N2CCN(Cc3ccc4ccnn4c3)CC2)cc1
| -3.690196
|
CN[C@@H]1Cc2cccc3ncn(c23)C1
| -3.390759
|
CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
| -0.347857
|
CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
| -4.079181
|
CN(C)[C@@H]1Cc2cccc3ncn(c23)C1
| -3.469527
|
CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1
| -3.285332
|
OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
| -4.361728
|
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in Data Studio
MoleculeACE ChEMBL234 Ki
ChEMBL234 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(3) dopamine receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 3657 |
| 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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