Caco-2
Target ID: CHEMBL614058
Organism: Homo sapiens
Type: CELL-LINE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| VORINOSTAT | O=C(CCCCCCC(=O)Nc1ccccc1)NO | Inhibition: 100.0 % |  |
| ATENOLOL | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | Pc: 1000000.0 cm s-1 |  |
| ALVOCIDIB | CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | IC50: 330.0 nM |  |
| RAZAXABAN | CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 | Ki: 0.19 nM |  |
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| CANERTINIB | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 | IC50: 74.0 nM |  |
| ARGATROBAN | CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | IC50: 9.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.12 | 158 |  |
| c1ccccc1 | None | 55 |  |
| [3*]O[3*] | 7.13 | 55 |  |
| [16*]c1ccccc1 | None | 39 |  |
| [1*]C(=O)CCCCCCC(=O)NO | None | 39 |  |