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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL639
CHEMBL639
Compound Name AZELASTINE
ChEMBL Synonyms ASTELIN | AZELASTINE | OPTIVAR | E-0659 | A-5610 | AZELASTINE HYDROCHLORIDE | W-2979M | ASTEPRO
Max Phase 4 (Approved)
Trade Names OPTIVAR | AZELASTINE HYDROCHLORIDE | ASTELIN | ASTEPRO
Molecular Formula C22H24ClN3O

Additional synonyms for CHEMBL639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCCC(CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
Standard InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7- ...
Download InChI
Standard InChI Key MBUVEWMHONZEQD-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL639

Molecule Features

CHEMBL639 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor antagonist Histamine H1 receptor DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
RHINITIS, VASOMOTORD012223EFO:0007533VASOMOTOR RHINITIS4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
CONJUNCTIVITIS, ALLERGICD003233EFO:0007141ALLERGIC CONJUNCTIVITIS4DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
RHINITIS, ALLERGIC, PERENNIALD012221EFO:1001417RHINITIS, ALLERGIC, PERENNIAL3ClinicalTrials
RHINITIS, ALLERGIC, SEASONALD006255EFO:0005854ALLERGIC RHINITIS4DailyMed
ClinicalTrials
RHINITIS, ALLERGIC, SEASONALD006255EFO:0003956SEASONAL ALLERGIC RHINITIS4DailyMed
DailyMed
ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov AZELASTINE
The Cochrane Collaboration AZELASTINE

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 CHEMBL639. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 0.999
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.607
CHEMBL264 Histamine H3 receptor Homo sapiens 0.581

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 0.988
CHEMBL3012 Phosphodiesterase 7A Homo sapiens 0.710
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.643
CHEMBL264 Histamine H3 receptor Homo sapiens 0.613
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.314

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
381.9 381.1608 4.09 3 35.9 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 3.47 1.57 2 27 0.8

Structural Alerts

There are no structural alerts for CHEMBL639

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX19 - azelastine

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AC - Antiallergic agents, excl. corticosteroids
R01AC03 - azelastine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GX - Other antiallergics
S01GX07 - azelastine

ChemSpider ChemSpider:MBUVEWMHONZEQD-UHFFFAOYSA-N
DailyMed azelastine hydrochloride
Wikipedia Azelastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL639



ACToR 58581-89-8
BindingDB 50341448
ChEBI 2950
DrugBank DB00972
DrugCentral 271
EPA CompTox Dashboard DTXSID6022638
Guide to Pharmacology 7121
Human Metabolome Database HMDB0015107
IBM Patent System 17DBE0FE8686BCADD9A37D530D7BBF7D
KEGG Ligand C07768
LINCS LSM-5127
Nikkaji J13.831B
PharmGKB PA448517
PubChem 2267
PubChem: Thomson Pharma 14829436
SureChEMBL SCHEMBL4239

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