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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1095777
CHEMBL1095777
Compound Name INDACATEROL
ChEMBL Synonyms QAB149-AFA | INDACATEROL | QABI49 | INDACATEROL MALEATE | QAB149 | ARCAPTA NEOHALER
Max Phase 4 (Approved)
Trade Names ARCAPTA NEOHALER
Molecular Formula C24H28N2O3

Additional synonyms for CHEMBL1095777 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c3ccc(O)c4NC(=O)C=Cc34
Standard InChI InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2 ...
Download InChI
Standard InChI Key QZZUEBNBZAPZLX-QFIPXVFZSA-N

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


CHEMBL1095777

Molecule Features

CHEMBL1095777 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-2 adrenergic receptor agonist Beta-2 adrenergic receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HEART FAILURED006333EFO:0003144HEART FAILURE3ClinicalTrials
LUNG DISEASES, OBSTRUCTIVED008173HP:0006536OBSTRUCTIVE LUNG DISEASE4ATC
PULMONARY DISEASE, CHRONIC OBSTRUCTIVED029424EFO:0000341CHRONIC OBSTRUCTIVE PULMONARY DISEASE4ClinicalTrials
ClinicalTrials
DailyMed
ASTHMAD001249EFO:0000270ASTHMA4ClinicalTrials
ClinicalTrials
BRONCHITIS, CHRONICD029481EFO:0006505CHRONIC BRONCHITIS4DailyMed
EMPHYSEMAD004646EFO:0000464EMPHYSEMA4DailyMed

Clinical Data

ClinicalTrials.gov INDACATEROL
The Cochrane Collaboration INDACATEROL

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 CHEMBL1095777. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.972



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.888

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
392.5 392.21 3.93 6 81.59 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.68 .9 4.09 2.63 2 29 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1095777. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03A - ADRENERGICS, INHALANTS
R03AC - Selective beta-2-adrenoreceptor agonists
R03AC18 - indacaterol

ChemSpider ChemSpider:QZZUEBNBZAPZLX-QFIPXVFZSA-N
DailyMed indacaterol maleate
Wikipedia Indacaterol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1095777



ACToR 312753-06-3
BindingDB 50318159
ChEBI 68575
DrugBank DB05039
DrugCentral 4183
EPA CompTox Dashboard DTXSID90185198
FDA SRS 8OR09251MQ
Guide to Pharmacology 7455
Human Metabolome Database HMDB0015608
IBM Patent System A8C1446BAA02A1E91F3F5EA38B665DA3
MolPort MolPort-023-219-171
Nikkaji J2.407.733K
PharmGKB PA165958348
PubChem 6918554
PubChem: Thomson Pharma 14805326 15126362
SureChEMBL SCHEMBL48098
ZINC ZINC000035801098

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