NCI-H2227
Target ID: CHEMBL2366217
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| SORAFENIB | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | IC50: 12.0 nM |  |
| ERLOTINIB | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | IC50: 1450.0 nM |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
| PYRIMETHAMINE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | IC50: 2800.0 nM |  |
| PAZOPANIB | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | IC50: 10.0 nM |  |
| BORTEZOMIB | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Ki: 0.62 nM |  |
| LAPATINIB | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | 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 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.55 | 234 |  |
| [3*]O[3*] | 7.25 | 117 |  |
| [1*]C([6*])=O | 8.36 | 117 |  |
| [16*]c1ccccc1 | 7.84 | 117 |  |
| [3*]OC | 6.9 | 78 |  |