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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL523299
CHEMBL523299
Compound Name UMECLIDINIUM BROMIDE
ChEMBL Synonyms INCRUSE ELLIPTA | UMECLIDINIUM BROMIDE | UMECLIDINIUM BROM | GSK573719A
Max Phase 4 (Approved)
Trade Names INCRUSE ELLIPTA
Molecular Formula C29H34BrNO2

Additional synonyms for CHEMBL523299 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4
Standard InChI InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9- ...
Download InChI
Standard InChI Key PEJHHXHHNGORMP-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL523299

Molecule Features

CHEMBL523299 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AsthmaD001249EFO:0000270asthma3ClinicalTrials
ClinicalTrials
EmphysemaD004646EFO:0000464emphysema4DailyMed
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease4ClinicalTrials
DailyMed
DailyMed
ClinicalTrials
Bronchitis, ChronicD029481EFO:0006505chronic bronchitis4DailyMed
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC

Clinical Data

ClinicalTrials.gov UMECLIDINIUM BROMIDE
The Cochrane Collaboration UMECLIDINIUM BROMIDE

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 CHEMBL523299. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.998
CHEMBL3465 Sigma opioid receptor Mus musculus 0.998
CHEMBL3761 Beta-glucosidase Homo sapiens 0.997
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 0.673
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.628
CHEMBL4616 Ghrelin receptor Homo sapiens 0.515



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.999
CHEMBL3465 Sigma opioid receptor Mus musculus 0.997
CHEMBL3761 Beta-glucosidase Homo sapiens 0.995
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.912
CHEMBL1075108 Solute carrier family 12 member 5 Rattus norvegicus 0.809
CHEMBL2748 Sucrase-isomaltase Homo sapiens 0.515
CHEMBL4616 Ghrelin receptor Homo sapiens 0.504
CHEMBL2074 Maltase-glucoamylase Homo sapiens 0.437
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.315

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
428.6 428.2584 5.14 8 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.8 - .15 .15 3 32 0.4

Structural Alerts

There are 3 structural alerts for CHEMBL523299. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03B - OTHER DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES, INHALANTS
R03BB - Anticholinergics
R03BB07 - umeclidinium bromide

ChemSpider ChemSpider:PEJHHXHHNGORMP-UHFFFAOYSA-M
DailyMed umeclidinium bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL523299



ChemicalBook CB92625301
EPA CompTox Dashboard DTXSID50235966
FDA SRS 7AN603V4JV
MolPort MolPort-039-137-700
PubChem 11519069
PubChem: Thomson Pharma 16620993
SureChEMBL SCHEMBL109931

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