Molecule Details
| InChIKey | PCAPSCAFNCUGDE-UHFFFAOYSA-N |
|---|---|
| Compound Name | (3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methoxy-phenyl)-phosphinic acid 2-biphenyl-4-yl-ethyl ester |
| Canonical SMILES | COc1ccc(P(=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3CC2C(=O)NO)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.92 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 8.2 | Ki | ChEMBL;BindingDB |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | Ki | ChEMBL;BindingDB |
| Q9ULZ9 | MMP17 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.1 | pIC50 | TTD_MultiTarget |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 7.9 | Ki | ChEMBL;BindingDB |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 7.0 | Ki | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.2 | pIC50 | TTD_MultiTarget |