Molecule Details
| InChIKey | CQQMWBPWYUPVOC-PPESYSCFSA-N |
|---|---|
| Compound Name | N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide |
| Canonical SMILES | COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.67 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P56817 | BACE1 | Homo sapiens | Human | PF00026 | 8.6 | IC50 | ChEMBL;BindingDB |
| Q9Y5Z0 | BACE2 | Homo sapiens | Human | PF00026 | 8.3 | Ki | ChEMBL;BindingDB |
| P14091 | CTSE | Homo sapiens | Human | PF07966 PF00026 | 7.1 | Ki | ChEMBL;BindingDB |
| P07339 | CTSD | Homo sapiens | Human | PF07966 PF00026 | 6.7 | Ki | ChEMBL;BindingDB |