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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1106
CHEMBL1106
Compound Name EPINASTINE
ChEMBL Synonyms Elestat | RELESTAT | ELESTAT | EPINASTINE HYDROCHLORIDE | EPINASTINE
Max Phase 4 (Approved)
Trade Names RELESTAT | ELESTAT | EPINASTINE HYDROCHLORIDE
Molecular Formula C16H15N3

Additional synonyms for CHEMBL1106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NCC2N1c3ccccc3Cc4ccccc24
Standard InChI InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2- ...
Download InChI
Standard InChI Key WHWZLSFABNNENI-UHFFFAOYSA-N

Sources

  • 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


CHEMBL1106

Molecule Features

CHEMBL1106 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 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypersensitivityD006967EFO:0003785allergy4ATC
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Eye ManifestationsD005132EFO:0005751eye allergy4ATC
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials

Clinical Data

ClinicalTrials.gov EPINASTINE
The Cochrane Collaboration EPINASTINE

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 CHEMBL1106. 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
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.956
CHEMBL2868 Vasopressin V1a receptor Rattus norvegicus 0.711
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.702
CHEMBL2548 Neuropeptide Y receptor type 5 Rattus norvegicus 0.574
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.418
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.272



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.846
CHEMBL2868 Vasopressin V1a receptor Rattus norvegicus 0.747
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.597
CHEMBL2548 Neuropeptide Y receptor type 5 Rattus norvegicus 0.465
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.358
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
249.3 249.1266 2.47 0 41.62 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.98 3.51 1.54 2 19 0.78

Structural Alerts

There are no structural alerts for CHEMBL1106

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX24 - epinastine

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GX - Other antiallergics
S01GX10 - epinastine

ChemSpider ChemSpider:WHWZLSFABNNENI-UHFFFAOYSA-N
DailyMed epinastine hydrochloride
PubChem SID: 29217549 SID: 50111706 SID: 90340676
Wikipedia Epinastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1106



ACToR 80012-43-7 134507-59-8
BindingDB 50131441
ChEBI 51032
ChemicalBook CB2230197
DrugBank DB00751
DrugCentral 1027
eMolecules 901834
EPA CompTox Dashboard DTXSID2048371
Guide to Pharmacology 7176
Human Metabolome Database HMDB0014889
IBM Patent System 2D47A20FADB1BAB9007359C06A29F865
LINCS LSM-45639
MolPort MolPort-005-935-541
Nikkaji J22.791I
PharmGKB PA164764489
PubChem 3241
PubChem: Thomson Pharma 14847686
SureChEMBL SCHEMBL18794

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