Molecule Details
| InChIKey | NXWFYCXTAINJMY-BRSBDYLESA-N |
|---|---|
| Compound Name | (3aR,6R,7R,7aR)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide |
| Canonical SMILES | CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.2 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 9.1 | Ki | ChEMBL;BindingDB |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 7.9 | Ki | ChEMBL;BindingDB |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 7.0 | Ki | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.3 | Ki | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.3 | pIC50 | TTD_MultiTarget |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 6.6 | pIC50 | TTD_MultiTarget |