Molecule Details
InChIKeyFELGMEQIXOGIFQ-UHFFFAOYSA-N
Compound NameOndansetron
Canonical SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
Clinical Status Data-mined Candidate
Targets (Human+Pathogen)10
Pfam Stratification Cross-Family
Avg pChEMBL7.51
SourceBindingDB;ChEMBL
2D Structure
2D structure
Activity Profile
DrugBank Annotations
DrugBank ID DB00904
Drug NameOndansetron
CAS Number99614-02-5
Groups approved investigational withdrawn
ATC Codes A04AA01
DescriptionA competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties. Having been developed in the 1980s by GlaxoSmithKline and approved by the U...

Categories: Anti-Anxiety Agents Antidepressive Agents Antiemetic Serotonin 5-HT3 Receptor Antagonists Antiemetics Antiemetics and Antinauseants Carbazoles Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Imidazoles Indoles Moderate Risk QTc-Prolonging Agents Peripheral Nervous System Agents Psychotropic Drugs QTc Prolonging Agents Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 3 Receptor Antagonists Serotonin 5-HT3 Receptor Antagonists Serotonin Agents Serotonin Receptor Antagonists
Cross-references: BindingDB: 85330 ChEBI: 7773 CHEMBL46 ChemSpider: 4434 Drugs Product Database (DPD): 11104 Guide to Pharmacology: 2290 IUPHAR: 2290 C07325 D00456 PDB: S87 PharmGKB: PA450705 PubChem:4595 PubChem:46504819 RxCUI: 26225 Therapeutic Targets Database: DAP000221 Wikipedia: Ondansetron
Target Activities (10)
Target Gene Organism Category Pfam pChEMBL Type Source
A5X5Y0 HTR3E Homo sapiens Human PF02931 PF02932 8.7 Kd ChEMBL
O95264 HTR3B Homo sapiens Human PF02931 PF02932 8.7 Kd ChEMBL
Q70Z44 HTR3D Homo sapiens Human PF02931 PF02932 8.7 Kd ChEMBL
Q8WXA8 HTR3C Homo sapiens Human PF02931 PF02932 8.7 Kd ChEMBL
P46098 HTR3A Homo sapiens Human PF02931 PF02932 8.5 Ki ChEMBL;BindingDB
Q96FL8 SLC47A1 Homo sapiens Human PF01554 6.8 IC50 ChEMBL;BindingDB
Q86VL8 SLC47A2 Homo sapiens Human PF01554 6.7 IC50 ChEMBL;BindingDB
P41595 HTR2B Homo sapiens Human PF00001 6.3 Ki ChEMBL
Q12809 KCNH2 Homo sapiens Human PF00027 PF00520 PF13426 6.1 IC50 ChEMBL;BindingDB
O15244 SLC22A2 Homo sapiens Human PF00083 6.0 IC50 ChEMBL;BindingDB
DrugBank Target Actions (13)
Target Gene Target Name Action Type
P05177 CYP1A2 Cytochrome P450 1A2 inhibitor enzymes
P05177 CYP1A2 Cytochrome P450 1A2 substrate enzymes
P05181 CYP2E1 Cytochrome P450 2E1 substrate enzymes
P08684 CYP3A4 Cytochrome P450 3A4 substrate enzymes
P10635 CYP2D6 Cytochrome P450 2D6 substrate enzymes
P11712 CYP2C9 Cytochrome P450 2C9 substrate enzymes
P20815 CYP3A5 Cytochrome P450 3A5 substrate enzymes
P24462 CYP3A7 Cytochrome P450 3A7 substrate enzymes
Q13639 HTR4 5-hydroxytryptamine receptor 4 agonist targets
P46098 HTR3A 5-hydroxytryptamine receptor 3A antagonist targets
P08908 HTR1A 5-hydroxytryptamine receptor 1A other/unknown targets
P28222 HTR1B 5-hydroxytryptamine receptor 1B other/unknown targets
P35372 OPRM1 Mu-type opioid receptor other/unknown targets