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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL289469
CHEMBL289469
Compound Name GRANISETRON
ChEMBL Synonyms GRANISTERON HYDROCHLORIDE | GRANISETRON HYDROCHLORIDE | GRANISETRON | BRL 43694 | SANCUSO | SUSTOL | Kytril | BRL 43694A | KYTRIL | GRANISOL | LY-278584
Max Phase 4 (Approved)
Trade Names GRANISETRON HYDROCHLORIDE | GRANISTERON HYDROCHLORIDE | SANCUSO | Kytril | GRANISOL | KYTRIL | SUSTOL
Molecular Formula C18H24N4O

Additional synonyms for CHEMBL289469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2CCCC1CC(C2)NC(=O)c3nn(C)c4ccccc34
Standard InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23 ...
Download InChI
Standard InChI Key MFWNKCLOYSRHCJ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL289469

Molecule Features

CHEMBL289469 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:Y 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
NauseaD009325EFO:0006911Chemotherapy-induced nausea and vomiting4ClinicalTrials
ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer2ClinicalTrials
Uterine Cervical NeoplasmsD002583EFO:0001061cervical carcinoma3ClinicalTrials
VomitingD0148392ClinicalTrials
Postoperative Nausea and VomitingD020250EFO:0004888post operative nausea and vomiting2ClinicalTrials
NauseaD009325HP:0002018Nausea4ATC
ClinicalTrials
Leukemia, Mast-CellD007946EFO:0007359mast-cell leukemia2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov GRANISETRON
The Cochrane Collaboration GRANISETRON

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 CHEMBL289469. 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
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.308

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
312.4 312.195 2.32 2 50.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.34 10.5 2.91 .02 2 23 0.93

Structural Alerts

There are no structural alerts for CHEMBL289469

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A04 - ANTIEMETICS AND ANTINAUSEANTS
A04A - ANTIEMETICS AND ANTINAUSEANTS
A04AA - Serotonin (5HT3) antagonists
A04AA02 - granisetron

ChemSpider ChemSpider:MFWNKCLOYSRHCJ-UHFFFAOYSA-N
DailyMed granisetron granisetron hydrochloride
PubChem SID: 90340785

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL289469



BindingDB 50000483
eMolecules 901954
Guide to Pharmacology 2292
Human Metabolome Database HMDB0015026
IBM Patent System EC301303C3311BAD142501E4D012DC06 F13B916922A2488C245A2DD9232EBE52
LINCS LSM-45509
Mcule MCULE-2474398583
Nikkaji J340.698I
PharmGKB PA449809
PubChem 3510
PubChem: Thomson Pharma 14752281 14874362
SureChEMBL SCHEMBL445223

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