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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL56900
CHEMBL56900
Compound Name LERISETRON
ChEMBL Synonyms Lerisetron
Max Phase 0
Trade Names
Molecular Formula C18H20N4

Additional synonyms for CHEMBL56900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(c1ccccc1)n2c(nc3ccccc23)N4CCNCC4
Standard InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20- ...
Download InChI
Standard InChI Key PWWDCRQZITYKDV-UHFFFAOYSA-N

Molecule Features

CHEMBL56900 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL56900

Alternate Forms of Compound in ChEMBL


CHEMBL56900

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 CHEMBL56900. 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
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.939
CHEMBL240 HERG Homo sapiens 0.802
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.757



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.942
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.911
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.906
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.838
CHEMBL3468 Caspase-7 Homo sapiens 0.693
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.658
CHEMBL240 HERG Homo sapiens 0.618
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.593
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.432

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
292.4 292.1688 3.26 3 33.09 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
- 8.77 3.42 2.11 3 22 0.8

Compound Cross References

ChemSpider ChemSpider:PWWDCRQZITYKDV-UHFFFAOYSA-N
Wikipedia Lerisetron

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL56900



ACToR 143257-98-1
BindingDB 50103072
FDA SRS Q36R82SXRG
IBM Patent System 11A6FE187315B66F41381703F2E9454E
Mcule MCULE-6291817130
MolPort MolPort-008-466-845
Nikkaji J550.685I
PubChem 65997
PubChem: Thomson Pharma 14873434
SureChEMBL SCHEMBL141124

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