Molecule Details
| InChIKey | KCNKJCHARANTIP-SNAWJCMRSA-N |
|---|---|
| Compound Name | Allyl-{4-[3-(4-bromo-phenyl)-benzofuran-6-yloxy]-but-2-enyl}-methyl-amine |
| Canonical SMILES | C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.87 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03771 |
|---|---|
| Drug Name | Allyl-{4-[3-(4-Bromo-Phenyl)-Benzofuran-6-Yloxy]-but-2-Enyl}-Methyl-Amine |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50128056 CHEMBL65553 ChemSpider: 394613 PDB: R17 PubChem:447559 PubChem:46505013 ZINC: ZINC000002047553
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P48449 | LSS | Homo sapiens | Human | PF13243 PF13249 | 6.3 | IC50 | ChEMBL;BindingDB |
| P33247 | shc | Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / BCRC 14685 / JCM 5260 / KCTC 1825 / NBRC 15652 / NCIMB 11725 / NRRL B-14509 / 104-IA) | Pathogen | PF13243 PF13249 | 7.6 | IC50 | ChEMBL;BindingDB |
| P38604 | ERG7 | Saccharomyces cerevisiae (strain ATCC 204508 / S288c) | Pathogen | PF13243 PF13249 | 6.7 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P33247 | shc | Squalene--hopene cyclase | binder | targets |