Molecule Details
| InChIKey | YCYCBCSJYGZXLL-LUTRIBIWSA-N |
|---|---|
| Compound Name | tert-Butyl ((2R,6S,13aS,14aR,16aS,Z)-14a-((cyclopropylsulfonyl)carbamoyl)-2-((3-ethyl-7-methoxyquinoxalin-2-yl)oxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)carbamate |
| Canonical SMILES | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.63 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
Target Activities (3)
| 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 | 9.6 | IC50 | BindingDB | |
| A3EZI9 | NS3 | Hepacivirus hominis | Pathogen | PF07652 PF22027 PF02907 | 8.5 | Ki | ChEMBL;BindingDB |
| D2K2A8 | NS4A | Hepacivirus hominis | Pathogen | PF01006 | 7.8 | Ki | ChEMBL |