MES-SA
Target ID: CHEMBL614343
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| EMETINE | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | IC50: 40.0 nM |  |
| PAZOPANIB | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | IC50: 10.0 nM |  |
| MIDOSTAURIN | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | Kd: 11.0 nM |  |
| DIPYRIDAMOLE | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | IC50: 500.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N([5*])C | 7.98 | 78 |  |
| [3*]OC | 7.8 | 55 |  |
| [16*]c1ccc(C)c(S(N)(=O)=O)c1 | 8.0 | 39 |  |
| [5*]N[5*] | 8.0 | 39 |  |
| [14*]c1ccnc([14*])n1 | 8.0 | 39 |  |