Molecule Details
| InChIKey | KMMSPMPORWBMTE-QBDLAISOSA-N |
|---|---|
| Compound Name | benzyl 5-(2-((3RS,5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl)acetamido)pentylcarbamate |
| Canonical SMILES | O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.75 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.9 | pIC50 | TTD_MultiTarget |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 6.9 | pIC50 | TTD_MultiTarget |
| O14672 | ADAM10 | Homo sapiens | Human | PF21299 PF00200 PF13574 | 6.5 | IC50 | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | Clinical | TTD_MultiTarget | TTD_MultiTarget |