Molecule Details
| InChIKey | HWWVAOJWOSZHRO-FIBNWJQGSA-N |
|---|---|
| Compound Name | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-(4-ethynylphenyl)carbamate |
| Canonical SMILES | C#Cc1ccc(NC(=O)O[C@H]2C[C@@H](C)C=C3C=C[C@H](C)[C@H](CC[C@@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O4)[C@H]32)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.87 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04035 | HMGCR | Homo sapiens | Human | PF00368 PF12349 | 7.4 | IC50 | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.9 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.8 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL;BindingDB |