Molecule Details
| InChIKey | MFHQDLHNUMVDLA-COLSSZQCSA-N |
|---|---|
| Compound Name | (Z,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-chloro-5-methylsulfonylpent-4-enoic acid |
| Canonical SMILES | CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.78 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42574 | CASP3 | Homo sapiens | Human | PF00656 | 8.0 | IC50 | ChEMBL;BindingDB |
| P29466 | CASP1 | Homo sapiens | Human | PF00619 PF00656 | 6.4 | IC50 | ChEMBL;BindingDB |
| P55210 | CASP7 | Homo sapiens | Human | PF00656 | 6.4 | IC50 | ChEMBL;BindingDB |
| P55211 | CASP9 | Homo sapiens | Human | PF00619 PF00656 | 6.3 | IC50 | ChEMBL;BindingDB |