Molecule Details
| InChIKey | NKBDSMREMMRFSI-INIZCTEOSA-N |
|---|---|
| Compound Name | (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
| Canonical SMILES | CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.85 |
| Source | BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08497 |
|---|---|
| Drug Name | (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: ChemSpider: 25058806 PDB: RXB PubChem:24883486 PubChem:99444968 ZINC: ZINC000013683220
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42574 | CASP3 | Homo sapiens | Human | PF00656 | 7.4 | IC50 | BindingDB |
| P55210 | CASP7 | Homo sapiens | Human | PF00656 | 7.2 | IC50 | BindingDB |
| P55212 | CASP6 | Homo sapiens | Human | PF00656 | 6.7 | IC50 | BindingDB |
| P42575 | CASP2 | Homo sapiens | Human | PF00619 PF00656 | 6.6 | IC50 | BindingDB |
| Q14790 | CASP8 | Homo sapiens | Human | PF01335 PF00656 | 6.4 | IC50 | BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P42574 | CASP3 | Caspase-3 | binder | targets |