Molecule Details
| InChIKey | XWTJWAAMOCNKHH-ACRUOGEOSA-N |
|---|---|
| Compound Name | (S)-3-{(S)-2-[3-((S)-2-Acetylamino-3-carboxy-propionylamino)-2-oxo-2H-pyridin-1-yl]-butyrylamino}-5-benzylsulfanyl-4-oxo-pentanoic acid |
| Canonical SMILES | CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.35 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42574 | CASP3 | Homo sapiens | Human | PF00656 | 11.0 | IC50 | ChEMBL;BindingDB |
| P55210 | CASP7 | Homo sapiens | Human | PF00656 | 9.5 | IC50 | ChEMBL;BindingDB |
| P29466 | CASP1 | Homo sapiens | Human | PF00619 PF00656 | 8.7 | IC50 | ChEMBL;BindingDB |
| Q14790 | CASP8 | Homo sapiens | Human | PF01335 PF00656 | 8.2 | IC50 | ChEMBL;BindingDB |