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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL56564
CHEMBL56564
Compound Name TROPISETRON
ChEMBL Synonyms NAVOBAN | TROPISETRON | ICS-205-930
Max Phase 4 (Approved)
Trade Names NAVOBAN
Molecular Formula C17H20N2O2

Additional synonyms for CHEMBL56564 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c3c[nH]c4ccccc34
Standard InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15 ...
Download InChI
Standard InChI Key ZNRGQMMCGHDTEI-ITGUQSILSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL56564

Molecule Features

CHEMBL56564 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NauseaD009325HP:0002018Nausea4ATC

Clinical Data

ClinicalTrials.gov TROPISETRON
The Cochrane Collaboration TROPISETRON

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 CHEMBL56564. 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 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.999
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.999
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.988
CHEMBL338 Dopamine transporter Rattus norvegicus 0.960
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.951
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.999
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.997
CHEMBL338 Dopamine transporter Rattus norvegicus 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.996
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.985
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.945
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.461
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.4 284.1525 2.95 2 45.33 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10 3.03 .53 2 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL56564. 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
A04AA03 - tropisetron

ChemSpider ChemSpider:ZNRGQMMCGHDTEI-ITGUQSILSA-N
PubChem SID: 26755041

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL56564



BindingDB 50108392
ChEBI 32269
DrugBank DB11699
DrugCentral 2775
EPA CompTox Dashboard DTXSID2044137
FDA SRS 6I819NIK1W
Guide to Pharmacology 260
IBM Patent System 82505C890943578AFE76B380AD50EC92
KEGG Ligand C13666
LINCS LSM-46040
MolPort MolPort-006-823-819
Nikkaji J22.211I
PDBe TKT
PubChem: Drugs of the Future 12013648
PubChem: Thomson Pharma 15222410
SureChEMBL SCHEMBL18297
ZINC ZINC000100019233

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