Molecule Details
| InChIKey | YDCNYSQITCUGST-FEFKUCBWSA-N |
|---|---|
| Compound Name | N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide |
| Canonical SMILES | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.27 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P56817 | BACE1 | Homo sapiens | Human | PF00026 | 7.7 | IC50 | ChEMBL;BindingDB |
| P14091 | CTSE | Homo sapiens | Human | PF07966 PF00026 | 7.6 | Ki | ChEMBL;BindingDB |
| Q9Y5Z0 | BACE2 | Homo sapiens | Human | PF00026 | 7.3 | IC50 | ChEMBL;BindingDB |
| P07339 | CTSD | Homo sapiens | Human | PF07966 PF00026 | 6.5 | Ki | ChEMBL;BindingDB |