Molecule Details
| InChIKey | NAVMQTYZDKMPEU-UHFFFAOYSA-N |
|---|---|
| Compound Name | Bexarotene |
| Canonical SMILES | C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.14 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00307 |
|---|---|
| Drug Name | Bexarotene |
| CAS Number | 153559-49-0 |
| Groups | approved investigational |
| ATC Codes | L01XF03 |
| Description | Bexarotene (Targretin) is an antineoplastic agent indicated by the FDA for Cutaneous T cell lymphoma. It has been used off-label for lung cancer, breast cancer, and Kaposi's sarcoma. |
Categories: Antineoplastic Agents Antineoplastic and Immunomodulating Agents Compounds used in a research, industrial, or household setting Cyclohexanes Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (moderate) Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (moderate) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Immunosuppressive Agents Myelosuppressive Agents Naphthalenes Retinoids Retinoids for cancer treatment Tetrahydronaphthalenes
Cross-references: BindingDB: 50032675 ChEBI: 50859 CHEMBL1023 ChemSpider: 74139 Guide to Pharmacology: 2807 IUPHAR: 2807 D03106 PDB: 9RA PharmGKB: PA164752250 PubChem:82146 PubChem:46509119 RxCUI: 233272 Therapeutic Targets Database: DAP000276 Wikipedia: Bexarotene ZINC: ZINC000001539579
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28702 | RXRB | Homo sapiens | Human | PF00104 PF00105 | 7.7 | Ki | ChEMBL;BindingDB |
| P48443 | RXRG | Homo sapiens | Human | PF00104 PF11825 PF00105 | 7.5 | Ki | ChEMBL;BindingDB |
| P19793 | RXRA | Homo sapiens | Human | PF00104 PF11825 PF00105 | 7.4 | Ki | ChEMBL;BindingDB |
| P10826 | RARB | Homo sapiens | Human | PF00104 PF00105 | 7.3 | Ki | ChEMBL;BindingDB |
| P13631 | RARG | Homo sapiens | Human | PF00104 PF00105 | 6.9 | Ki | ChEMBL;BindingDB |
| P10276 | RARA | Homo sapiens | Human | PF00104 PF00105 | 6.7 | Ki | ChEMBL;BindingDB |
| P37231 | PPARG | Homo sapiens | Human | PF00104 PF12577 PF00105 | 6.4 | IC50 | ChEMBL |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inducer | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P19793 | RXRA | Retinoic acid receptor RXR-alpha | agonist | targets |
| P28702 | RXRB | Retinoic acid receptor RXR-beta | agonist | targets |
| P48443 | RXRG | Retinoic acid receptor RXR-gamma | agonist | targets |