Whole blood
Target ID: CHEMBL2367389
Organism: Homo sapiens
Type: TISSUE
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| VARDENAFIL | CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12 | IC50: 0.7 nM |  |
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| GATIFLOXACIN | COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | MIC: 0.05 ug.mL-1 |  |
| ATENOLOL | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | Pc: 1000000.0 cm s-1 |  |
| SILDENAFIL | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | Pc: 87000000.0 cm s-1 |  |
| ACEBUTOLOL | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | LD50: 76.0 mg.kg-1 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]O[3*] | 9.15 | 104 |  |
| [4*]CC | 9.15 | 78 |  |
| [12*]S(=O)(=O)c1ccc([16*])c([16*])c1 | 9.15 | 78 |  |
| [8*]CCC | 9.15 | 78 |  |
| [14*]c1nc(=O)c2c(C)nc([14*])n2[nH]1 | 9.15 | 39 |  |