Molecule Details
| InChIKey | PXWQVOUQYPMEME-NMZKVUILSA-N |
|---|---|
| Compound Name | (3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide |
| Canonical SMILES | CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.35 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13489 | BIRC3 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 7.6 | IC50 | ChEMBL;BindingDB |
| P98170 | XIAP | Homo sapiens | Human | PF00653 PF21290 PF13920 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q13490 | BIRC2 | Homo sapiens | Human | PF00653 PF00619 PF21290 PF13920 | 7.1 | IC50 | ChEMBL;BindingDB |