Molecule Details
| InChIKey | WIUDTZXSQKGXHD-ZUHKWECKSA-N |
|---|---|
| Compound Name | (2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-4-(3-pyridylmethyl)pentyl]-4-[(1-phenylpyrrol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide |
| Canonical SMILES | O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.87 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08684 | CYP3A4 | Homo sapiens | Human | PF00067 | 6.4 | IC50 | ChEMBL |
| P12497 | gag-pol | Human immunodeficiency virus type 1 group M subtype B (isolate NY5) | Pathogen | PF00540 PF19317 PF00552 PF02022 PF00075 PF00665 PF00077 PF00078 PF06815 PF06817 PF00098 | 8.6 | IC50 | BindingDB |
| Q72874 | pol | Human immunodeficiency virus type 1 | Pathogen | PF00077 | 8.6 | IC50 | ChEMBL |