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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46
CHEMBL46
Compound Name ONDANSETRON
ChEMBL Synonyms Ondansetron | SETOFILM | Zofran | GR 38032F | DEMOREM | ZUPLENZ | ONDANSETRON HYDROCHLORIDE | ZOFRAN PRESERVATIVE FREE | ZOFRAN ODT | ONDEMET | GR-38032F | Desmethylondansetron | GR-38032 | ZOFRAN
Max Phase 4 (Approved)
Trade Names ZOFRAN PRESERVATIVE FREE | ZUPLENZ | ONDANSETRON HYDROCHLORIDE | DEMOREM | Zofran | SETOFILM | ZOFRAN ODT | ONDEMET | ZOFRAN | ONDANSETRON
Molecular Formula C18H19N3O

Additional synonyms for CHEMBL46 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C
Standard InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13 ...
Download InChI
Standard InChI Key FELGMEQIXOGIFQ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL46

Molecule Features

CHEMBL46 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 3a (5-HT3a) receptor antagonist Serotonin 3a (5-HT3a) receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Lecithin Cholesterol Acyltransferase DeficiencyD007863Orphanet:79292Fish-eye disease1ClinicalTrials
Postoperative Nausea and VomitingD020250EFO:0004888post operative nausea and vomiting4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence3ClinicalTrials
NauseaD009325EFO:0006911Chemotherapy-induced nausea and vomiting4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
TonsillitisD0140692ClinicalTrials
GastroenteritisD005759EFO:1001463gastroenteritis3ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
Brain DiseasesD001927EFO:0005774brain disease1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
Postoperative Nausea and VomitingD020250HP:0002017Nausea and vomiting3ClinicalTrials
DyspneaD0044170ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection3ClinicalTrials
Lymphoma, FollicularD008224EFO:0000096neoplasm of mature B-cells2ClinicalTrials
Obsessive-Compulsive DisorderD009771EFO:0004242obsessive-compulsive disorder2ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence2ClinicalTrials
Uterine Cervical NeoplasmsD002583EFO:0001061cervical carcinoma3ClinicalTrials
VomitingD0148394ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia1ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer2ClinicalTrials
NauseaD009325EFO:0006912Radiation-induced nausea and vomiting4ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
NauseaD009325HP:0002018Nausea4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov ONDANSETRON
The Cochrane Collaboration ONDANSETRON

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL46. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.993
CHEMBL2411 Serotonin 3a (5-HT3a) receptor Rattus norvegicus 0.914
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.330

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.997
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.985
CHEMBL2411 Serotonin 3a (5-HT3a) receptor Rattus norvegicus 0.905

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
293.4 293.1528 3.13 2 39.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.5 1.55 1.2 3 22 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL46. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AA - Serotonin (5HT3) antagonists
A04AA01 - ondansetron

ChemSpider ChemSpider:FELGMEQIXOGIFQ-UHFFFAOYSA-N
DailyMed ondansetron ondansetron hydrochloride
PubChem SID: 124893606 SID: 144206599 SID: 170464701
Wikipedia Ondansetron

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46



ACToR 99614-02-5 108303-49-7
BindingDB 85330
Brenda 122952
ChEBI 7773
ChemicalBook CB9340204 CB6340203
DrugBank DB00904
DrugCentral 1992
eMolecules 902234
EPA CompTox Dashboard DTXSID8023393
Guide to Pharmacology 2290
Human Metabolome Database HMDB0005035
IBM Patent System 61C7810898E686A5985855B6B22CA711
KEGG Ligand C07325
LINCS LSM-1375
Mcule MCULE-9438746800
MolPort MolPort-001-944-253
NIH Clinical Collection SAM002589958
Nikkaji J245.610I
PharmGKB PA450705
PubChem 4595
PubChem: Thomson Pharma 14873468
Selleck ondansetron-zofran
SureChEMBL SCHEMBL4542

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/FELGMEQIXOGIFQ-UHFFFAOYSA-N spacer
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