Huh-7.5
Target ID: CHEMBL5058629
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | IC50: 80.0 nM |  |
| ERLOTINIB | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | IC50: 1450.0 nM |  |
| SORAFENIB | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | IC50: 12.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.95 | 117 |  |
| [1*]C([6*])=O | 7.51 | 78 |  |
| [4*]CC[4*] | 6.47 | 78 |  |
| [3*]O[3*] | 6.88 | 78 |  |
| [7*]C1C(=O)Nc2ccc(F)cc21 | 7.1 | 39 |  |