Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated
Datasets:
smiles stringlengths 14 176 | exp_mean [nM] stringlengths 3 18 | y stringlengths 3 19 | cliff_mol stringclasses 2
values | split stringclasses 1
value | y [pEC50/pKi] stringlengths 3 18 | SMILES_original stringlengths 14 176 | SMILES_canonical stringlengths 14 176 | structure_key stringlengths 18 180 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 791 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 | 19.6 | -1.292256071356476 | 0 | train | 7.707743928643524 | Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 | Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 | ["Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 12 | 1 |
COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | 200.0 | -2.3010299956639813 | 0 | train | 6.698970004336019 | COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | ["COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 17 | 1 |
Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 | 16.0 | -1.2041199826559248 | 1 | train | 7.795880017344075 | Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 | Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 | ["Cc1cc(-c2cc(N)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 22 | 1 |
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12 | 0.75 | 0.1249387366082999 | 1 | train | 9.1249387366083 | Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12 | Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12 | ["Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 25 | 1 |
COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 | 189.0 | -2.2764618041732443 | 0 | train | 6.723538195826756 | COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 | COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 | ["COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 39 | 1 |
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1 | 104.0 | -2.0170333392987803 | 0 | train | 6.982966660701219 | O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1 | O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1 | ["O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(Cl)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 41 | 1 |
Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1 | 20.0 | -1.3010299956639813 | 1 | train | 7.698970004336019 | Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1 | Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1 | ["Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 49 | 1 |
CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | 4800.0 | -3.681241237375587 | 1 | train | 5.318758762624412 | CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | ["CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 63 | 1 |
CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | 1500.0 | -3.1760912590556813 | 0 | train | 5.823908740944319 | CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1 | ["CCOCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 65 | 1 |
CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1 | 570.0 | -2.7558748556724915 | 0 | train | 6.2441251443275085 | CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1 | CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1 | ["CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(F)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 70 | 1 |
CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1 | 220.0 | -2.342422680822206 | 0 | train | 6.657577319177793 | CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1 | CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1 | ["CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 73 | 1 |
CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1 | 270.0 | -2.4313637641589874 | 1 | train | 6.568636235841013 | CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1 | CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1 | ["CSc1nc(NCCc2ccccc2)c2cnn(CC(Br)c3ccccc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 93 | 1 |
CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1 | 280.0 | -2.447158031342219 | 0 | train | 6.552841968657781 | CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1 | CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1 | ["CN(C)c1nc(N2CCOCC2)c2cnn(CC(Cl)c3ccccc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 95 | 1 |
CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1 | 160.0 | -2.204119982655925 | 0 | train | 6.795880017344075 | CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1 | CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1 | ["CN(C)c1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 96 | 1 |
O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1 | 90.0 | -1.9542425094393248 | 0 | train | 7.045757490560675 | O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1 | O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1 | ["O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 98 | 1 |
O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1 | 360.0 | -2.5563025007672873 | 0 | train | 6.443697499232712 | O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1 | O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1 | ["O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 100 | 1 |
O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1 | 845.0 | -2.926856708949692 | 0 | train | 6.073143291050307 | O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1 | O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1 | ["O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 106 | 1 |
O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccs1 | 791.0 | -2.8981764834976764 | 0 | train | 6.101823516502323 | O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccs1 | O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccs1 | ["O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 109 | 1 |
O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1 | 170.0 | -2.230448921378274 | 0 | train | 6.769551078621726 | O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1 | O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1 | ["O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 111 | 1 |
O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1 | 97.0 | -1.9867717342662448 | 0 | train | 7.013228265733755 | O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1 | O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1 | ["O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 113 | 1 |
CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | 200.0 | -2.3010299956639813 | 1 | train | 6.698970004336019 | CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | ["CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 118 | 1 |
CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | 60.0 | -1.7781512503836436 | 1 | train | 7.221848749616356 | CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | ["CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 119 | 1 |
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3)nc21 | 20.0 | -1.3010299956639813 | 0 | train | 7.698970004336019 | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c3)nc21 | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)nc21 | ["Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)nc21"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 143 | 1 |
CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 | 0.2 | 0.6989700043360187 | 1 | train | 9.698970004336019 | CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 | CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 | ["CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 144 | 1 |
Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1 | 580.0 | -2.7634279935629373 | 0 | train | 6.236572006437063 | Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1 | Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1 | ["Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 150 | 1 |
ClC(Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1 | 270.0 | -2.4313637641589874 | 0 | train | 6.568636235841013 | ClC(Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1 | ClC(Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1 | ["ClC(Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 151 | 1 |
Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1 | 1200.0 | -3.0791812460476247 | 1 | train | 5.920818753952375 | Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1 | Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1 | ["Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccccn4)ncnc32)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 157 | 1 |
Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 | 4920.0 | -3.69196510276736 | 1 | train | 5.308034897232639 | Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 | Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 | ["Fc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 165 | 1 |
Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1 | 400.0 | -2.6020599913279625 | 0 | train | 6.3979400086720375 | Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1 | Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1 | ["Nc1nc(Nc2ccc([C@H]3CC[C@H](N4CCOCC4)CC3)cc2)nn1-c1ccccn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 168 | 1 |
NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 | 63.1 | -1.8000293592441343 | 0 | train | 7.199970640755866 | NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 | NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 | ["NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 172 | 1 |
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 398.11 | -2.60000308662774 | 0 | train | 6.399996913372259 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | ["C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 190 | 1 |
Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1 | 25.12 | -1.4000196350651586 | 0 | train | 7.599980364934842 | Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1 | Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1 | ["Cc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C(C)C(=O)N(C)C)c5)cnc(N)c34)cc2)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 198 | 1 |
Cc1nnc(-c2ccccc2)c(C#N)n1 | 100000.0 | -5.0 | 0 | train | 4.0 | Cc1nnc(-c2ccccc2)c(C#N)n1 | Cc1nnc(-c2ccccc2)c(C#N)n1 | ["Cc1nnc(-c2ccccc2)c(C#N)n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 202 | 1 |
Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1 | 2.512 | -0.4000196350651585 | 0 | train | 8.599980364934842 | Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1 | Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1 | ["Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 203 | 1 |
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 | 25.12 | -1.4000196350651586 | 0 | train | 7.599980364934842 | CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 | CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 | ["CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 213 | 1 |
CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1 | 0.631 | 0.1999706407558656 | 0 | train | 9.199970640755865 | CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1 | CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1 | ["CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 216 | 1 |
CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12 | 0.5012 | 0.2999889376778876 | 1 | train | 9.299988937677888 | CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12 | CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12 | ["CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 222 | 1 |
Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1 | 794.33 | -2.9000009651534695 | 0 | train | 6.0999990348465305 | Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1 | Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1 | ["Cc1cc(Nc2nc(Cl)cc(NCc3ccccc3)n2)n[nH]1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 223 | 1 |
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1 | 794.33 | -2.9000009651534695 | 0 | train | 6.0999990348465305 | O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1 | O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1 | ["O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 225 | 1 |
Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | 316.23 | -2.500003068051693 | 0 | train | 6.499996931948306 | Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 | ["Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 238 | 1 |
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 | 251.19 | -2.400002345927956 | 0 | train | 6.599997654072044 | Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 | Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1 | ["Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 239 | 1 |
Cc1cccc(-c2cccc3onc(N)c23)c1 | 25118.86 | -4.399999925393822 | 0 | train | 4.600000074606178 | Cc1cccc(-c2cccc3onc(N)c23)c1 | Cc1cccc(-c2cccc3onc(N)c23)c1 | ["Cc1cccc(-c2cccc3onc(N)c23)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 262 | 1 |
Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1 | 1258.93 | -3.100001582801352 | 0 | train | 5.899998417198648 | Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1 | Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1 | ["Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 266 | 1 |
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 | 316.23 | -2.500003068051693 | 0 | train | 6.499996931948306 | CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 | CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 | ["CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 268 | 1 |
Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21 | 158.49 | -2.200001865406602 | 0 | train | 6.799998134593398 | Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21 | Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21 | ["Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 270 | 1 |
COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1 | 398.11 | -2.60000308662774 | 0 | train | 6.399996913372259 | COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1 | COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1 | ["COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 275 | 1 |
O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12 | 1258.93 | -3.100001582801352 | 0 | train | 5.899998417198648 | O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12 | O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12 | ["O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 276 | 1 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1 | 158.49 | -2.200001865406602 | 0 | train | 6.799998134593398 | Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1 | Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1 | ["Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 279 | 1 |
ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | 1258.93 | -3.100001582801352 | 0 | train | 5.899998417198648 | ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["ON=C(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 282 | 1 |
Nc1nc(=O)[nH]c2sccc12 | 63095.73 | -4.799999969383821 | 0 | train | 4.200000030616179 | Nc1nc(=O)[nH]c2sccc12 | Nc1nc(=O)[nH]c2sccc12 | ["Nc1nc(=O)[nH]c2sccc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 284 | 1 |
Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1 | 15.85 | -1.2000292665537704 | 0 | train | 7.79997073344623 | Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1 | Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1 | ["Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 285 | 1 |
CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC | 501.19 | -2.7000023971422538 | 0 | train | 6.299997602857746 | CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC | CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC | ["CCC(N)(C#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)CC"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 289 | 1 |
CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F | 630.96 | -2.800001827817969 | 0 | train | 6.199998172182031 | CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F | CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F | ["CC(Nc1cncc(-n2cnc3ccc(C#N)cc32)n1)c1ccccc1F"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 292 | 1 |
c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1 | 7943.28 | -3.899999871665804 | 0 | train | 5.100000128334196 | c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1 | c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1 | ["c1nc(-c2ccc3c(c2)OCO3)c2cc[nH]c2n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 297 | 1 |
O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1 | 1258.93 | -3.100001582801352 | 0 | train | 5.899998417198648 | O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1 | O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1 | ["O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 298 | 1 |
COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C | 199.53 | -2.300008202553813 | 0 | train | 6.699991797446187 | COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C | COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C | ["COc1ccc2c(c1)c(-c1cc3nc(Br)cnc3[nH]1)cn2C"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 305 | 1 |
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21 | 501.19 | -2.7000023971422538 | 0 | train | 6.299997602857746 | CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21 | CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21 | ["CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 307 | 1 |
Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1 | 199.53 | -2.300008202553813 | 0 | train | 6.699991797446187 | Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1 | Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1 | ["Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 315 | 1 |
CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12 | 2511.89 | -3.4000006169763797 | 0 | train | 5.59999938302362 | CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12 | CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12 | ["CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 323 | 1 |
Fc1cccc(CNc2ncnc3[nH]cnc23)c1 | 50118.72 | -4.699999970860912 | 0 | train | 4.300000029139088 | Fc1cccc(CNc2ncnc3[nH]cnc23)c1 | Fc1cccc(CNc2ncnc3[nH]cnc23)c1 | ["Fc1cccc(CNc2ncnc3[nH]cnc23)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 327 | 1 |
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1 | 39.81 | -1.599992177584098 | 1 | train | 7.400007822415902 | Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1 | Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1 | ["Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 331 | 1 |
Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1 | 39.81 | -1.599992177584098 | 0 | train | 7.400007822415902 | Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1 | Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1 | ["Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 334 | 1 |
O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O | 398.11 | -2.60000308662774 | 0 | train | 6.399996913372259 | O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O | O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O | ["O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 335 | 1 |
Nc1ncnc2sccc12 | 19952.62 | -4.29999993144297 | 0 | train | 4.70000006855703 | Nc1ncnc2sccc12 | Nc1ncnc2sccc12 | ["Nc1ncnc2sccc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 336 | 1 |
Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2 | 79.43 | -1.899984562549391 | 0 | train | 7.100015437450609 | Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2 | Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2 | ["Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 343 | 1 |
CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12 | 50.12 | -1.7000110623221123 | 0 | train | 7.299988937677887 | CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12 | CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12 | ["CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 348 | 1 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21 | 158.49 | -2.200001865406602 | 0 | train | 6.799998134593398 | O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21 | O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21 | ["O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 349 | 1 |
CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 | 3.162 | -0.4999618655961902 | 0 | train | 8.500038134403809 | CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 | CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 | ["CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 351 | 1 |
CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12 | 1.995 | -0.2999429000227671 | 0 | train | 8.700057099977233 | CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12 | CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12 | ["CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 371 | 1 |
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 | 199.53 | -2.300008202553813 | 0 | train | 6.699991797446187 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 | ["Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 375 | 1 |
Cc1n[nH]c2ccc(-c3cccnc3)cc12 | 25118.86 | -4.399999925393822 | 0 | train | 4.600000074606178 | Cc1n[nH]c2ccc(-c3cccnc3)cc12 | Cc1n[nH]c2ccc(-c3cccnc3)cc12 | ["Cc1n[nH]c2ccc(-c3cccnc3)cc12"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 380 | 1 |
CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1 | 501.19 | -2.7000023971422538 | 0 | train | 6.299997602857746 | CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1 | CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1 | ["CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 381 | 1 |
CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 | 1584.89 | -3.1999991251967965 | 0 | train | 5.800000874803203 | CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 | CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 | ["CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 382 | 1 |
CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1 | 1258.93 | -3.100001582801352 | 0 | train | 5.899998417198648 | CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1 | CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1 | ["CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 383 | 1 |
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21 | 316.23 | -2.500003068051693 | 0 | train | 6.499996931948306 | Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21 | Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21 | ["Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 388 | 1 |
Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1 | 3.5 | -0.5440680443502757 | 1 | train | 8.455931955649724 | Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1 | Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1 | ["Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 406 | 1 |
Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1 | 139.0 | -2.143014800254095 | 1 | train | 6.856985199745905 | Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1 | Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1 | ["Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 420 | 1 |
CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1 | 416.0 | -2.6190933306267428 | 0 | train | 6.380906669373258 | CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1 | CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1 | ["CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 423 | 1 |
COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 2.0 | -0.3010299956639812 | 1 | train | 8.698970004336019 | COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 424 | 1 |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1 | 26.0 | -1.414973347970818 | 1 | train | 7.585026652029182 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1 | ["Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 430 | 1 |
Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | 1.0 | -0.0 | 1 | train | 9.0 | Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | ["Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 435 | 1 |
Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.3 | 0.5228787452803376 | 1 | train | 9.522878745280337 | Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 439 | 1 |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1 | 1.0 | -0.0 | 1 | train | 9.0 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1 | ["Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 454 | 1 |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1 | 7.0 | -0.8450980400142568 | 1 | train | 8.154901959985743 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1 | ["Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 455 | 1 |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1 | 86.0 | -1.9344984512435677 | 1 | train | 7.0655015487564325 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1 | ["Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 456 | 1 |
COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1 | 360.0 | -2.5563025007672873 | 0 | train | 6.443697499232712 | COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1 | COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1 | ["COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 475 | 1 |
N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.07 | 1.154901959985743 | 1 | train | 10.154901959985743 | N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 477 | 1 |
Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | 0.7 | 0.1549019599857432 | 1 | train | 9.154901959985743 | Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1 | ["Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 482 | 1 |
Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.7 | 0.1549019599857432 | 1 | train | 9.154901959985743 | Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 485 | 1 |
N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.9 | 0.0457574905606751 | 1 | train | 9.045757490560675 | N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 489 | 1 |
Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 2.0 | -0.3010299956639812 | 1 | train | 8.698970004336019 | Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 500 | 1 |
O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1 | 27.0 | -1.4313637641589874 | 1 | train | 7.568636235841013 | O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1 | O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1 | ["O=C(Nc1cc2ccc(OC3CCCCC3)cc2cn1)C1CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 504 | 1 |
Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 2.0 | -0.3010299956639812 | 1 | train | 8.698970004336019 | Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cn1nccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 506 | 1 |
N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.2 | 0.6989700043360187 | 1 | train | 9.698970004336019 | N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["N#Cc1ccc(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 510 | 1 |
O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1 | 4.0 | -0.6020599913279624 | 0 | train | 8.397940008672037 | O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1 | O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1 | ["O=C(Nc1cc2ccc(OC(F)F)cc2cn1)C1CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 515 | 1 |
Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.03 | 1.5228787452803376 | 1 | train | 10.522878745280337 | Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cc1cc(F)c(O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 517 | 1 |
Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 0.1 | 1.0 | 1 | train | 10.0 | Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | ["Cc1c[nH]nc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 523 | 1 |
O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1 | 8.0 | -0.9030899869919436 | 1 | train | 8.096910013008056 | O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1 | O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1 | ["O=C(Nc1cc2ccc(Oc3cccc(Cl)c3)cc2cn1)C1CC1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 528 | 1 |
COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1 | 0.2 | 0.6989700043360187 | 0 | train | 9.698970004336019 | COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1 | COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1 | ["COCCNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 531 | 1 |
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1 | 2.0 | -0.3010299956639812 | 1 | train | 8.698970004336019 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1 | Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1 | ["Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCNCC3)ncc2c1"] | valid | 0 | moleculeace_chembl1862_ki | moleculeace_chembl1862_ki/CHEMBL1862_Ki.csv | 532 | 1 |
End of preview. Expand in Data Studio
MoleculeACE activity-cliff benchmark
Ki and EC50 values for 30 human protein targets from ChEMBL, with MoleculeACE's train/test split and a flag for molecules that form activity cliffs (structurally similar molecules with a large potency difference). Each target is one config, named by its ChEMBL target ID and measure.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-moleculeace", "chembl1862_ki")
Where the data comes from
- Original data: https://github.com/molML/MoleculeACE
- Original study: Exposing the Limitations of Molecular Machine Learning with Activity Cliffs
- Built on: ChEMBL
Tables
| Config | Contents | Grade | Splits | Rows | Targets |
|---|---|---|---|---|---|
chembl1862_ki |
Tyrosine-protein kinase ABL1 (CHEMBL1862) · Ki | care | train, test | 794 | y [pEC50/pKi] Tyrosine-protein kinase ABL1 · pKi (regression; -log10(M)) |
chembl1871_ki |
Androgen receptor (CHEMBL1871) · Ki | care | train, test | 659 | y [pEC50/pKi] Androgen receptor · pKi (regression; -log10(M)) |
chembl2034_ki |
Glucocorticoid receptor (CHEMBL2034) · Ki | care | train, test | 750 | y [pEC50/pKi] Glucocorticoid receptor · pKi (regression; -log10(M)) |
chembl2047_ec50 |
Bile acid receptor (CHEMBL2047) · EC50 | care | train, test | 631 | y [pEC50/pKi] Bile acid receptor · pEC50 (regression; -log10(M)) |
chembl204_ki |
Prothrombin (CHEMBL204) · Ki | ready | train, test | 2,754 | y [pEC50/pKi] Prothrombin · pKi (regression; -log10(M)) |
chembl2147_ki |
Serine/threonine-protein kinase pim-1 (CHEMBL2147) · Ki | ready | train, test | 1,456 | y [pEC50/pKi] Serine/threonine-protein kinase pim-1 · pKi (regression; -log10(M)) |
chembl214_ki |
5-hydroxytryptamine receptor 1A (CHEMBL214) · Ki | ready | train, test | 3,317 | y [pEC50/pKi] 5-hydroxytryptamine receptor 1A · pKi (regression; -log10(M)) |
chembl218_ec50 |
Cannabinoid receptor 1 (CHEMBL218) · EC50 | ready | train, test | 1,031 | y [pEC50/pKi] Cannabinoid receptor 1 · pEC50 (regression; -log10(M)) |
chembl219_ki |
D(4) dopamine receptor (CHEMBL219) · Ki | ready | train, test | 1,865 | y [pEC50/pKi] D(4) dopamine receptor · pKi (regression; -log10(M)) |
chembl228_ki |
Sodium-dependent serotonin transporter (CHEMBL228) · Ki | care | train, test | 1,704 | y [pEC50/pKi] Sodium-dependent serotonin transporter · pKi (regression; -log10(M)) |
chembl231_ki |
Histamine H1 receptor (CHEMBL231) · Ki | care | train, test | 973 | y [pEC50/pKi] Histamine H1 receptor · pKi (regression; -log10(M)) |
chembl233_ki |
Mu-type opioid receptor (CHEMBL233) · Ki | care | train, test | 3,142 | y [pEC50/pKi] Mu-type opioid receptor · pKi (regression; -log10(M)) |
chembl234_ki |
D(3) dopamine receptor (CHEMBL234) · Ki | ready | train, test | 3,657 | y [pEC50/pKi] D(3) dopamine receptor · pKi (regression; -log10(M)) |
chembl235_ec50 |
Peroxisome proliferator-activated receptor gamma (CHEMBL235) · EC50 | care | train, test | 2,349 | y [pEC50/pKi] Peroxisome proliferator-activated receptor gamma · pEC50 (regression; -log10(M)) |
chembl236_ki |
Delta-type opioid receptor (CHEMBL236) · Ki | ready | train, test | 2,598 | y [pEC50/pKi] Delta-type opioid receptor · pKi (regression; -log10(M)) |
chembl237_ec50 |
Kappa-type opioid receptor (CHEMBL237) · EC50 | care | train, test | 955 | y [pEC50/pKi] Kappa-type opioid receptor · pEC50 (regression; -log10(M)) |
chembl237_ki |
Kappa-type opioid receptor (CHEMBL237) · Ki | ready | train, test | 2,603 | y [pEC50/pKi] Kappa-type opioid receptor · pKi (regression; -log10(M)) |
chembl238_ki |
Sodium-dependent dopamine transporter (CHEMBL238) · Ki | care | train, test | 1,052 | y [pEC50/pKi] Sodium-dependent dopamine transporter · pKi (regression; -log10(M)) |
chembl239_ec50 |
Peroxisome proliferator-activated receptor alpha (CHEMBL239) · EC50 | care | train, test | 1,721 | y [pEC50/pKi] Peroxisome proliferator-activated receptor alpha · pEC50 (regression; -log10(M)) |
chembl244_ki |
Coagulation factor X (CHEMBL244) · Ki | ready | train, test | 3,097 | y [pEC50/pKi] Coagulation factor X · pKi (regression; -log10(M)) |
chembl262_ki |
Glycogen synthase kinase-3 beta (CHEMBL262) · Ki | care | train, test | 856 | y [pEC50/pKi] Glycogen synthase kinase-3 beta · pKi (regression; -log10(M)) |
chembl264_ki |
Histamine H3 receptor (CHEMBL264) · Ki | ready | train, test | 2,862 | y [pEC50/pKi] Histamine H3 receptor · pKi (regression; -log10(M)) |
chembl2835_ki |
Tyrosine-protein kinase JAK1 (CHEMBL2835) · Ki | care | train, test | 615 | y [pEC50/pKi] Tyrosine-protein kinase JAK1 · pKi (regression; -log10(M)) |
chembl287_ki |
Sigma non-opioid intracellular receptor 1 (CHEMBL287) · Ki | ready | train, test | 1,328 | y [pEC50/pKi] Sigma non-opioid intracellular receptor 1 · pKi (regression; -log10(M)) |
chembl2971_ki |
Tyrosine-protein kinase JAK2 (CHEMBL2971) · Ki | care | train, test | 976 | y [pEC50/pKi] Tyrosine-protein kinase JAK2 · pKi (regression; -log10(M)) |
chembl3979_ec50 |
Peroxisome proliferator-activated receptor delta (CHEMBL3979) · EC50 | ready | train, test | 1,125 | y [pEC50/pKi] Peroxisome proliferator-activated receptor delta · pEC50 (regression; -log10(M)) |
chembl4005_ki |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (CHEMBL4005) · Ki | care | train, test | 960 | y [pEC50/pKi] Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform · pKi (regression; -log10(M)) |
chembl4203_ki |
Dual specificity protein kinase CLK4 (CHEMBL4203) · Ki | care | train, test | 731 | y [pEC50/pKi] Dual specificity protein kinase CLK4 · pKi (regression; -log10(M)) |
chembl4616_ec50 |
Growth hormone secretagogue receptor type 1 (CHEMBL4616) · EC50 | care | train, test | 682 | y [pEC50/pKi] Growth hormone secretagogue receptor type 1 · pEC50 (regression; -log10(M)) |
chembl4792_ki |
Orexin receptor type 2 (CHEMBL4792) · Ki | care | train, test | 1,471 | y [pEC50/pKi] Orexin receptor type 2 · pKi (regression; -log10(M)) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
Each config is graded on its own (Grade column above); metadata.json lists each config's quality tags.
Dataset notes
- Activity-cliff labels depend on the original similarity and potency thresholds.
- Targets pooled from ChEMBL can contain heterogeneous assays and measurement conditions.
- The dataset includes its original training and test assignments.
License
MIT (benchmark repository); underlying ChEMBL data CC BY-SA 3.0
Citation
Cite the original study and data source:
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