Molecule Details
| InChIKey | IQVRBWUUXZMOPW-PKNBQFBNSA-N |
|---|---|
| Compound Name | Istradefylline |
| Canonical SMILES | CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.03 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11757 |
|---|---|
| Drug Name | Istradefylline |
| CAS Number | 155270-99-8 |
| Groups | approved investigational |
| ATC Codes | N04CX01 |
| Description | Istradefylline, or KW6002, was developed by Kyowa Hakko Kirin in Japan for the treatment of Parkinson's disease as an adjunct to standard therapy.[A184067] Unlike standard dopaminergic therapies for Parkinson's, Istradefylline targets adenosine A<sub>2A</sub> receptors in the basal ganglia.[A184067]... |
Categories: Adenosine A2 Receptor Antagonists Anti-Parkinson Drugs BCRP/ABCG2 Inhibitors Cytochrome P-450 CYP1A1 Substrates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C18 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring MATE 1 Inhibitors MATE 2 Inhibitors MATE inhibitors Nervous System Neurotransmitter Agents OAT1/SLC22A6 inhibitors OATP1B1/SLCO1B1 Inhibitors OATP1B3 inhibitors P-glycoprotein inhibitors Purinergic Agents Purinergic Antagonists Purinergic P1 Receptor Antagonists
Cross-references: BindingDB: 50176050 ChEBI: 134726 CHEMBL431770 ChemSpider: 4470574 PDB: JQ9 PubChem:5311037 PubChem:347828111 RxCUI: 2199015 Wikipedia: Istradefylline ZINC: ZINC000003803921
Target Activities (3)
DrugBank Target Actions (22)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | binder | carriers |
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | inhibitor | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | substrate | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P33260 | CYP2C18 | Cytochrome P450 2C18 | substrate | enzymes |
| P29274 | ADORA2A | Adenosine receptor A2a | antagonist | targets |
| P30542 | ADORA1 | Adenosine receptor A1 | antagonist | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P09086 | POU2F2 | POU domain, class 2, transcription factor 2 | inhibitor | transporters |
| Q4U2R8 | SLC22A6 | Solute carrier family 22 member 6 | inhibitor | transporters |
| Q86VL8 | SLC47A2 | Multidrug and toxin extrusion protein 2 | inhibitor | transporters |
| Q96FL8 | SLC47A1 | Multidrug and toxin extrusion protein 1 | inhibitor | transporters |
| Q9NPD5 | SLCO1B3 | Solute carrier organic anion transporter family member 1B3 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| Q9Y6L6 | SLCO1B1 | Solute carrier organic anion transporter family member 1B1 | inhibitor | transporters |