Molecule Details
| InChIKey | UZOOIPXOYYJULJ-RHLLTPQKSA-N |
|---|---|
| Compound Name | Compound 18 |
| Canonical SMILES | C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.71 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB02715 |
|---|---|
| Drug Name | Compound 18 |
| CAS Number | 31112-66-0 |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Categories: Acids, Carbocyclic Benzene Derivatives Benzoates Iodobenzoates
Cross-references: BindingDB: 50157156 CHEMBL180300 ChemSpider: 395804 PDB: AIJ PubChem:449208 PubChem:46505605 ZINC: ZINC000012502347
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 9.3 | pIC50 | TTD_MultiTarget |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 8.9 | IC50 | ChEMBL;BindingDB |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 7.3 | IC50 | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 9.3 | pIC50 | TTD_MultiTarget |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P03372 | ESR1 | Estrogen receptor | binder | targets |