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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL787
CHEMBL787
Compound Name MONTELUKAST
ChEMBL Synonyms MONTELUKAST SODIUM | SINGULAIR | MONTELUKAST | MK-476
Max Phase 4 (Approved)
Trade Names MONTELUKAST SODIUM | SINGULAIR
Molecular Formula C35H36ClNO3S

Additional synonyms for CHEMBL787 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5 ...
Download SMILES
Standard InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(4 ...
Download InChI
Standard InChI Key UCHDWCPVSPXUMX-TZIWLTJVSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL787

Molecule Features

CHEMBL787 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cysteinyl leukotriene receptor 1 antagonist Cysteinyl leukotriene receptor 1 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BRONCHOPULMONARY DYSPLASIAD001997Orphanet:70589BRONCHOPULMONARY DYSPLASIA1ClinicalTrials
PAIND010146EFO:0003843PAIN3ClinicalTrials
PREMATURE BIRTHD047928EFO:0003917PREMATURE BIRTH2ClinicalTrials
RESPIRATORY TRACT DISEASESD012140EFO:0000684RESPIRATORY SYSTEM DISEASE1ClinicalTrials
RHINITIS, ALLERGIC, SEASONALD006255EFO:0005854ALLERGIC RHINITIS4DailyMed
ClinicalTrials
DailyMed
ClinicalTrials
DailyMed
SLEEP APNEA SYNDROMESD012891EFO:0003877SLEEP APNEA2ClinicalTrials
COUGHD003371HP:0012735COUGH2ClinicalTrials
ASTHMAD001249EFO:0000270ASTHMA4DailyMed
DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
LUNG DISEASES, OBSTRUCTIVED008173HP:0006536OBSTRUCTIVE LUNG DISEASE4ATC
ATC
RHINITIS, ALLERGIC, PERENNIALD012221EFO:1001417RHINITIS, ALLERGIC, PERENNIAL3ClinicalTrials
ClinicalTrials
RHINITIS, ALLERGIC, SEASONALD006255EFO:0003956SEASONAL ALLERGIC RHINITIS4ClinicalTrials
DailyMed
DailyMed
ClinicalTrials
DailyMed
EOSINOPHILIC ESOPHAGITISD057765EFO:0004232EOSINOPHILIC ESOPHAGITIS1ClinicalTrials

Clinical Data

ClinicalTrials.gov MONTELUKAST
The Cochrane Collaboration MONTELUKAST

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 CHEMBL787. 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
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 1.000
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 1.000
CHEMBL3771 Human herpes virus 5 capsid protein P40 Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) 0.335

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 1.000
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 1.000
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
586.2 585.2104 8.28 12 95.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 2.22 5.81 3.2 4 41 0.17

Structural Alerts

There are 3 structural alerts for CHEMBL787. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DC - Leukotriene receptor antagonists
R03DC53 - montelukast, combinations

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DC - Leukotriene receptor antagonists
R03DC03 - montelukast

ChemSpider ChemSpider:UCHDWCPVSPXUMX-TZIWLTJVSA-N
DailyMed montelukast sodium
Wikipedia Montelukast

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL787



ACToR 158966-92-8
BindingDB 50052024
Brenda 143800
ChEBI 50730
DrugBank DB00471
DrugCentral 1836
EPA CompTox Dashboard DTXSID9023334
FDA SRS MHM278SD3E
Guide to Pharmacology 3340
Human Metabolome Database HMDB0014614
IBM Patent System 3488687A7ACC7431D79CF04037FFB233
KEGG Ligand C07482
LINCS LSM-43228
Nikkaji J2.625.694A J870.100H
PDBe MTK
PharmGKB PA450546
PubChem 5281040
PubChem: Thomson Pharma 14886896 14886895
SureChEMBL SCHEMBL4486
ZINC ZINC000003831151

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