Molecule Details
InChIKeyIQVRBWUUXZMOPW-PKNBQFBNSA-N
Compound NameIstradefylline
Canonical SMILESCCn1c(=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 pChEMBL7.03
SourceChEMBL;BindingDB
2D Structure
2D structure
Activity Profile
DrugBank Annotations
DrugBank ID DB11757
Drug NameIstradefylline
CAS Number155270-99-8
Groups approved investigational
ATC Codes N04CX01
DescriptionIstradefylline, 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)
Target Gene Organism Category Pfam pChEMBL Type Source
P27338 MAOB Homo sapiens Human PF01593 7.6 Ki ChEMBL
P29274 ADORA2A Homo sapiens Human PF00001 7.4 Ki ChEMBL;BindingDB
P30542 ADORA1 Homo sapiens Human PF00001 6.1 Ki ChEMBL;BindingDB
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