Molecule Details
| InChIKey | WMQHRXUKAYSPPK-UHFFFAOYSA-N |
|---|---|
| Compound Name | 3-Octylthio-1,1,1-trifluoro-2-propanone |
| Canonical SMILES | CCCCCCCCSCC(=O)C(F)(F)F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.45 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08612 |
|---|---|
| Drug Name | 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50371970 CHEMBL89506 ChemSpider: 128868 PDB: TFC PubChem:146089 PubChem:99445083 ZINC: ZINC000034803731
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O00748 | CES2 | Homo sapiens | Human | PF00135 | 8.2 | IC50 | ChEMBL;BindingDB |
| P23141 | CES1 | Homo sapiens | Human | PF00135 | 7.8 | IC50 | ChEMBL;BindingDB |
| O60733 | PLA2G6 | Homo sapiens | Human | PF00023 PF12796 PF01734 | 7.3 | IC50 | ChEMBL;BindingDB |
| O00519 | FAAH | Homo sapiens | Human | PF01425 | 6.6 | IC50 | ChEMBL;BindingDB |