Molecule Details
| InChIKey | QXKHYNVANLEOEG-UHFFFAOYSA-N |
|---|---|
| Compound Name | 8-Methoxypsoralen |
| Canonical SMILES | COc1c2occc2cc2ccc(=O)oc12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.88 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00553 |
|---|---|
| Drug Name | Methoxsalen |
| CAS Number | 298-81-7 |
| Groups | approved investigational |
| ATC Codes | D05BA02 D05AD02 |
| Description | A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA adducts in the presence of ultraviolet A irradiation. |
Categories: Antipsoriatics Antipsoriatics for Systemic Use Antipsoriatics for Topical Use Benzopyrans Coloring Agents Compounds used in a research, industrial, or household setting Cross-Linking Reagents Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP2A6 Inhibitors Cytochrome P-450 CYP2A6 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Dermatologicals Drugs that are Mainly Renally Excreted Furocoumarins Heterocyclic Compounds, Fused-Ring Indicators and Reagents Laboratory Chemicals Photoabsorption Photoactivated Radical Generator Photosensitizing Activity Photosensitizing Agents Photosensitizing Agents for Phototherapy Psoralens for Systemic Use Psoralens for Topical Use Pyrans Radiation-Sensitizing Agents
Cross-references: BindingDB: 50041234 ChEBI: 18358 CHEMBL416 ChemSpider: 3971 Drugs Product Database (DPD): 5303 C01864 D00139 PDB: 8MO PharmGKB: PA450433 PubChem:4114 PubChem:46506275 RxCUI: 6854 Therapeutic Targets Database: DAP000996 Wikipedia: Methoxsalen ZINC: ZINC000002548959
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05177 | CYP1A2 | Homo sapiens | Human | PF00067 | 7.4 | IC50 | ChEMBL |
| Q16696 | CYP2A13 | Homo sapiens | Human | PF00067 | 7.4 | Ki | ChEMBL;BindingDB |
| P11509 | CYP2A6 | Homo sapiens | Human | PF00067 | 6.6 | Ki | ChEMBL;BindingDB |
| P22303 | ACHE | Homo sapiens | Human | PF08674 PF00135 | 6.1 | IC50 | ChEMBL;BindingDB |