Molecule Details
| InChIKey | NPQYORAPVDDBMZ-RRKGXFBGSA-N |
|---|---|
| Compound Name | (E,3S)-3-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-methylsulfonylpent-4-enoic acid |
| Canonical SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.37 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q92851 | CASP10 | Homo sapiens | Human | PF01335 PF00656 | 6.9 | IC50 | ChEMBL |
| P49662 | CASP4 | Homo sapiens | Human | PF00619 PF00656 | 6.4 | IC50 | ChEMBL |
| P55212 | CASP6 | Homo sapiens | Human | PF00656 | 6.2 | IC50 | ChEMBL |
| Q14790 | CASP8 | Homo sapiens | Human | PF01335 PF00656 | 6.2 | IC50 | ChEMBL |
| P55211 | CASP9 | Homo sapiens | Human | PF00619 PF00656 | 6.1 | IC50 | ChEMBL |