Molecule Details
| InChIKey | DDFFKEPNXVTRCY-DVECYGJZSA-N |
|---|---|
| Compound Name | (2S,3R)-4-acetyl-N-(allyloxy)-3-methyl-1-(4-(4-methylbenzyloxy)phenylsulfonyl)piperazine-2-carboxamide |
| Canonical SMILES | C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.64 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 9.0 | IC50 | ChEMBL;BindingDB |
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.5 | IC50 | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.5 | pIC50 | TTD_MultiTarget |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.5 | pIC50 | TTD_MultiTarget |