Molecule Details
| InChIKey | KLSZVPNVFKKIRD-FNORWQNLSA-N |
|---|---|
| Compound Name | 3-((4-((1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl)-2,3-bis(trifluoromethyl)phenyl)sulfanyl)aniline |
| Canonical SMILES | Nc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.77 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB07486 |
|---|---|
| Drug Name | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50263548 CHEMBL478464 ChemSpider: 9887349 PDB: BQM PubChem:11712628 PubChem:99443957 ZINC: ZINC000034637608
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05107 | ITGB2 | Homo sapiens | Human | PF23105 PF08725 PF07965 PF00362 PF17205 | 8.8 | IC50 | ChEMBL |
| P05362 | ICAM1 | Homo sapiens | Human | PF21146 PF03921 PF13895 | 8.8 | IC50 | ChEMBL |
| P20701 | ITGAL | Homo sapiens | Human | PF01839 PF08441 PF20805 PF00357 PF00092 | 8.8 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P20701 | ITGAL | Integrin alpha-L | binder | targets |