Molecule Details
| InChIKey | JDLKFOPOAOFWQN-UHFFFAOYSA-N |
|---|---|
| Compound Name | Allicin |
| Canonical SMILES | C=CCS[S+]([O-])CC=C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.54 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11780 |
|---|---|
| Drug Name | Allicin |
| CAS Number | 539-86-6 |
| Groups | investigational |
| ATC Codes | nan |
| Description | Allicin has been used in trials studying the treatment of Follicular Lymphoma. |
Categories: Acids Acids, Noncarboxylic Anions Anti-Infective Agents Antioxidants Biological Factors Blood Glucose Lowering Agents Compounds used in a research, industrial, or household setting Electrolytes Free Radical Scavengers Hydrogen Sulfide Hypolipidemic Agents Ions Lipid Regulating Agents Protective Agents Sulfides Sulfur Acids Sulfur Compounds
Cross-references: BindingDB: 50240948 ChEBI: 28411 CHEMBL359965 ChemSpider: 58548 C07600 PubChem:65036 PubChem:347828130 RxCUI: 2729790 Wikipedia: Allicin
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15151 | MDM4 | Homo sapiens | Human | PF13920 PF00641 | 8.0 | IC50 | ChEMBL |
| P04637 | TP53 | Homo sapiens | Human | PF00870 PF08563 PF07710 PF18521 | 8.0 | IC50 | ChEMBL |
| Q9BQT8 | SLC25A21 | Homo sapiens | Human | PF00153 | 8.0 | IC50 | ChEMBL;BindingDB |
| O14746 | TERT | Homo sapiens | Human | PF12009 PF21399 | 6.3 | IC50 | ChEMBL |