ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL56900
CHEMBL56900
Compound Name LERISETRON
ChEMBL Synonyms Lerisetron
Max Phase 3
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

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL56900

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

ClinicalTrials.gov LERISETRON
The Cochrane Collaboration LERISETRON

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
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.999
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.833
CHEMBL240 HERG Homo sapiens 0.646



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
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.999
CHEMBL231 Histamine H1 receptor Homo sapiens 0.994
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.881
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.793
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.735
CHEMBL3468 Caspase-7 Homo sapiens 0.608
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.433
CHEMBL4777 Neuropeptide Y receptor type 1 Homo sapiens 0.422
CHEMBL240 HERG Homo sapiens 0.278
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.239
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.224

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

Structural Alerts

There are no structural alerts for CHEMBL56900

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
DrugBank DB12964
EPA CompTox Dashboard DTXSID90162368
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
ZINC ZINC000000007943

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