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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1189432
CHEMBL1189432
Compound Name OLOPATADINE
ChEMBL Synonyms ALO4943A | OPATANOL | PATANASE | PATANOL | KW4679 | OLOPATADINE | PAZEO | OLOPATADINE HYDROCHLORIDE | PATADAY
Max Phase 4 (Approved)
Trade Names OLOPATADINE HYDROCHLORIDE | PATADAY | OPATANOL | PATANOL | PATANASE | PAZEO
Molecular Formula C21H23NO3

Additional synonyms for CHEMBL1189432 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CC\C=C/1\c2ccccc2COc3ccc(CC(=O)O)cc13
Standard InChI InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25- ...
Download InChI
Standard InChI Key JBIMVDZLSHOPLA-LSCVHKIXSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1189432

Molecule Features

CHEMBL1189432 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Eye ManifestationsD005132EFO:0005751eye allergy4ATC
Nasal ObstructionD015508HP:0001742Nasal obstruction4ATC
PruritusD011537HP:0000989Pruritus4DailyMed
Conjunctivitis, AllergicD003233EFO:0007141allergic conjunctivitis4ClinicalTrials
DailyMed
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials

Clinical Data

ClinicalTrials.gov OLOPATADINE
The Cochrane Collaboration OLOPATADINE

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 CHEMBL1189432. 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
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.749
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.748
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.538
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.248



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.937
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
337.4 337.1678 3.59 5 49.77 ZWITTERION


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
4.29 9.19 2.96 .46 2 25 0.91

Structural Alerts

There are no structural alerts for CHEMBL1189432

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GX - Other antiallergics
S01GX09 - olopatadine

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AC - Antiallergic agents, excl. corticosteroids
R01AC08 - olopatadine

ChemSpider ChemSpider:JBIMVDZLSHOPLA-LSCVHKIXSA-N
DailyMed olopatadine hydrochloride
Wikipedia Olopatadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1189432



ACToR 113806-05-6
BindingDB 50002096
Brenda 144773
ChemicalBook CB0689142
DrugBank DB00768
DrugCentral 1986
EPA CompTox Dashboard DTXSID3023390
FDA SRS D27V6190PM
Guide to Pharmacology 7249
Human Metabolome Database HMDB0014906
LINCS LSM-43199
Mcule MCULE-1089714662
MolPort MolPort-003-986-254
Nikkaji J485.528K
PharmGKB PA450698
PubChem 5281071 25271818
PubChem: Thomson Pharma 14851325
SureChEMBL SCHEMBL4668
ZINC ZINC000000001850

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