Molecule Details
| InChIKey | CVZIHNYAZLXRRS-HNNXBMFYSA-N |
|---|---|
| Compound Name | (3S)-4-{[4-(But-2-ynyloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide |
| Canonical SMILES | CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.02 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07964 |
|---|---|
| Drug Name | (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 23498 CHEMBL207729 ChemSpider: 4450742 PDB: IH6 PubChem:5288615 PubChem:99444435 ZINC: ZINC000003817227
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| 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 |
| P08253 | MMP2 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 8.3 | pIC50 | TTD_MultiTarget |
| P03956 | MMP1 | Homo sapiens | Human | PF00045 PF00413 PF01471 | 8.2 | IC50 | ChEMBL;BindingDB |
| P78536 | ADAM17 | Homo sapiens | Human | PF16698 PF00200 PF13574 | 8.1 | IC50 | ChEMBL;BindingDB |
| P14780 | MMP9 | Homo sapiens | Human | PF00040 PF00045 PF00413 | 7.9 | IC50 | BindingDB |
| P09237 | MMP7 | Homo sapiens | Human | PF00413 PF01471 | 7.6 | IC50 | BindingDB |
| P50281 | MMP14 | Homo sapiens | Human | PF11857 PF00045 PF00413 PF01471 | 7.6 | IC50 | BindingDB |
| O75173 | ADAMTS4 | Homo sapiens | Human | PF17771 PF19236 PF05986 PF01421 PF00090 | 7.0 | IC50 | BindingDB |
| P18843 | nadE | Escherichia coli (strain K12) | Pathogen | PF02540 | 8.5 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P78536 | ADAM17 | Disintegrin and metalloproteinase domain-containing protein 17 | binder | targets |