TF-1
Target ID: CHEMBL612552
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| TOFACITINIB | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | IC50: 13.0 nM |  |
| AT-9283 | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | PPB: 81.5 % |  |
| IMATINIB | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | IC50: 40.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.4 | 78 |  |
| [4*]C[8*] | 7.4 | 78 |  |
| [5*]N1CC[C@@H](C)[C@@H]([15*])C1 | 7.89 | 39 |  |
| [14*]c1ncnc2[nH]ccc12 | 7.89 | 39 |  |
| [5*]N([5*])C | 7.89 | 39 |  |