ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1719
CHEMBL1719
Compound Name OLOPATADINE HYDROCHLORIDE
ChEMBL Synonyms KW4679 | OLOPATADINE HYDROCHLORIDE | PATANOL | PAZEO | PATADAY | PATANASE | ALO4943A
Max Phase 4 (Approved)
Trade Names OLOPATADINE HYDROCHLORIDE | PATADAY | PATANASE | PATANOL | PAZEO
Molecular Formula C21H24ClNO3

Additional synonyms for CHEMBL1719 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1719

Molecule Features

CHEMBL1719 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
PruritusD011537HP:0000989Pruritus4DailyMed
Conjunctivitis, AllergicD003233EFO:0007141allergic conjunctivitis4ClinicalTrials
DailyMed
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov OLOPATADINE HYDROCHLORIDE
The Cochrane Collaboration OLOPATADINE HYDROCHLORIDE

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 CHEMBL1719. 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 CHEMBL1719

Compound Cross References

ChemSpider ChemSpider:HVRLZEKDTUEKQH-NOILCQHBSA-N
DailyMed olopatadine hydrochloride
PubChem SID: 144205795 SID: 170465181 SID: 49681604

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1719



ACToR 140462-76-6
ChEBI 31933
ChemicalBook CB0144403
EPA CompTox Dashboard DTXSID0046486
FDA SRS 2XG66W44KF
MolPort MolPort-003-986-408
NIH Clinical Collection SAM001246802
PubChem 5282402 67108011
PubChem: Drugs of the Future 12014217
PubChem: Thomson Pharma 14853235
Selleck Olopatadine-hydrochloride(Opatanol)
SureChEMBL SCHEMBL23213

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