Molecule Details
| InChIKey | IFCFGMLOBSUCSN-NWVWQQAFSA-N |
|---|---|
| Compound Name | (1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid |
| Canonical SMILES | O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.24 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P45452 | MMP13 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.7 | IC50 | ChEMBL;BindingDB |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 7.1 | pIC50 | TTD_MultiTarget |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 6.3 | IC50 | ChEMBL;BindingDB |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.2 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 7.9 | pIC50 | TTD_MultiTarget |