HepG2
Target ID: CHEMBL395
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| FLUVASTATIN | CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | IC50: 28.0 nM |  |
| GLYCYRRHIZIN | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | Protection: 15.0 % |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [8*]C(C)C | 6.81 | 63 |  |
| [5*]N[5*] | 6.35 | 39 |  |
| [4*]C[8*] | 6.35 | 39 |  |
| c1ccc(CNc2ncnc3[nH]cnc23)cc1 | 6.35 | 39 |  |
| [16*]c1ccccc1 | 6.35 | 39 |  |