A2780
Target ID: CHEMBL614004
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| CANTHARIDIN | C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1 | IC50: 160.0 nM |  |
| ALVOCIDIB | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | IC50: 330.0 nM |  |
| BMS-387032 | CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 | IC50: 48000.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| O=c1cc(-c2ccccc2)oc2c(C3CCNCC3)cccc12 | 6.48 | 39 |  |
| [15*][C@H]1CCN(C)C[C@H]1O | 6.48 | 39 |  |
| [14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1 | 6.48 | 39 |  |
| [16*]c1ccccc1Cl | 6.48 | 39 |  |
| [8*]C(C)(C)C | 4.32 | 39 |  |