Molecule Details
| InChIKey | JFIOVJDNOJYLKP-UHFFFAOYSA-N |
|---|---|
| Compound Name | Bithionol |
| Canonical SMILES | Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.38 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB04813 |
|---|---|
| Drug Name | Bithionol |
| CAS Number | 97-18-7 |
| Groups | approved withdrawn |
| ATC Codes | D10AB01 P02BX01 |
| Description | Bithionol, formerly marketed as an active ingredient in various topical drug products, was shown to be a potent photosensitizer with the potential to cause serious skin disorders. Approvals of the NDA's for bithionol drug products were withdrawn on October 24, 1967 (see the Federal Register of Octob... |
Categories: Anthelmintics Anti-Acne Preparations Anti-Acne Preparations for Topical Use Anti-Infective Agents Anti-Infective Agents, Local Antiparasitic Agents Antiparasitic Products, Insecticides and Repellents Antiplatyhelmintic Agents Antitrematodals Benzene Derivatives Dermatologicals Phenols Preparations Containing Sulfur
Cross-references: BindingDB: 36880 ChEBI: 3131 CHEMBL290106 ChemSpider: 2313 Guide to Pharmacology: 2338 IUPHAR: 2338 C07967 D00802 PDB: B1T PubChem:2406 PubChem:46508019 Wikipedia: Bithionol ZINC: ZINC000000608213
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P02766 | TTR | Homo sapiens | Human | PF00576 | 7.2 | Kd | ChEMBL;BindingDB |
| Q16539 | MAPK14 | Homo sapiens | Human | PF00069 | 6.5 | IC50 | ChEMBL |
| P28482 | MAPK1 | Homo sapiens | Human | PF00069 | 6.4 | IC50 | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P00533 | EGFR | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.2 | IC50 | ChEMBL |
| P04626 | ERBB2 | Homo sapiens | Human | PF00757 PF14843 PF07714 PF01030 PF21314 | 6.2 | pIC50 | TTD_MultiTarget |
| P0DMS8 | ADORA3 | Homo sapiens | Human | PF00001 | 6.2 | IC50 | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P29274 | ADORA2A | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | Clinical | TTD_MultiTarget | TTD_MultiTarget |
| Q07820 | MCL1 | Homo sapiens | Human | PF00452 | Clinical | TTD_MultiTarget | TTD_MultiTarget |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | Clinical | TTD_MultiTarget | TTD_MultiTarget |