Molecule Details
| InChIKey | LOYIQGBTNJFCIL-ZPWJQIKTSA-N |
|---|---|
| Compound Name | (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide |
| Canonical SMILES | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.05 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P27958 | Hepatitis C virus genotype 1a (isolate H77) | Pathogen | PF07652 PF01543 PF01542 PF01539 PF01560 PF01538 PF01006 PF01001 PF01506 PF08300 PF08301 PF12941 PF22027 PF02907 PF00998 | 9.1 | IC50 | ChEMBL;BindingDB | |
| A3EZI9 | NS3 | Hepacivirus hominis | Pathogen | PF07652 PF22027 PF02907 | 9.1 | IC50 | ChEMBL |
| B0B3F0 | NS3/4A | Hepacivirus hominis | Pathogen | PF07652 PF01006 PF22027 PF02907 | 9.1 | IC50 | BindingDB |
| D2K2A8 | NS4A | Hepacivirus hominis | Pathogen | PF01006 | 9.1 | IC50 | ChEMBL |