Molecule Details
| InChIKey | YDMIPBHQKFOFQW-NSYGIPOTSA-N |
|---|---|
| Compound Name | (2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide |
| Canonical SMILES | Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.2 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07145 |
|---|---|
| Drug Name | (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Tumor Necrosis Factor Blockers
Cross-references: BindingDB: 26526 ChEBI: 40083 CHEMBL148169 ChemSpider: 5290501 PDB: 541 PubChem:6914621 PubChem:99443616 ZINC: ZINC000003820969
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 9.0 | IC50 | ChEMBL;BindingDB |
| Q9BZ11 | ADAM33 | Homo sapiens | Human | PF08516 PF00200 PF01562 PF01421 | 7.8 | Ki | ChEMBL;BindingDB |
| P08254 | MMP3 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.8 | Ki | ChEMBL;BindingDB |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 6.7 | pIC50 | TTD_MultiTarget |
| P09237 | MMP7 | Homo sapiens | Human | PF00413 PF01471 | 6.6 | Ki | ChEMBL;BindingDB |
| P22894 | MMP8 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 6.6 | Ki | ChEMBL;BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 6.8 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (10)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P01375 | TNF | Tumor necrosis factor | inhibitor | targets |
| P08253 | MMP2 | 72 kDa type IV collagenase | inhibitor | targets |
| P08254 | MMP3 | Stromelysin-1 | inhibitor | targets |
| P09237 | MMP7 | Matrilysin | inhibitor | targets |
| P14780 | MMP9 | Matrix metalloproteinase-9 | inhibitor | targets |
| P22894 | MMP8 | Neutrophil collagenase | inhibitor | targets |
| P45452 | MMP13 | Collagenase 3 | inhibitor | targets |
| P50281 | MMP14 | Matrix metalloproteinase-14 | inhibitor | targets |
| P78536 | ADAM17 | Disintegrin and metalloproteinase domain-containing protein 17 | inhibitor | targets |
| Q9BZ11 | ADAM33 | Disintegrin and metalloproteinase domain-containing protein 33 | inhibitor | targets |