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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742423
CHEMBL1742423
Compound Name BILASTINE
ChEMBL Synonyms BILASTINE | ILAXTEN
Max Phase 4 (Approved)
Trade Names ILAXTEN
Molecular Formula C28H37N3O3

Additional synonyms for CHEMBL1742423 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCCn1c(nc2ccccc12)C3CCN(CCc4ccc(cc4)C(C)(C)C(=O)O)CC3
Standard InChI InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26( ...
Download InChI
Standard InChI Key ACCMWZWAEFYUGZ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1742423

Molecule Features

CHEMBL1742423 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:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor inverse agonist Histamine H1 receptor PubMed PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
Conjunctivitis, AllergicD003233EFO:0007141allergic conjunctivitis2ClinicalTrials
UrticariaD014581EFO:0005531urticaria3ClinicalTrials
HypersensitivityD006967EFO:0003785allergy4ATC

Clinical Data

ClinicalTrials.gov BILASTINE
The Cochrane Collaboration BILASTINE

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 CHEMBL1742423. 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
CHEMBL240 HERG Homo sapiens 0.997
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.962
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.959
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.647



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL1941 Histamine H2 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.995
CHEMBL240 HERG Homo sapiens 0.993
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.962
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.517

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
463.6 463.2835 4.86 10 67.59 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.4 8.78 4.56 2.04 3 34 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL1742423. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AX - Other antihistamines for systemic use
R06AX29 - bilastine

ChemSpider ChemSpider:ACCMWZWAEFYUGZ-UHFFFAOYSA-N
PubChem SID: 170466329

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742423



ACToR 202189-78-4
ChEBI 135954
ChemicalBook CB81011081
DrugBank DB11591
DrugCentral 4353
EPA CompTox Dashboard DTXSID5057678
FDA SRS PA1123N395
Human Metabolome Database HMDB0240232
IBM Patent System 16C0F2F6E772F9B58A80D3ADDDA3FC34
MolPort MolPort-039-139-571
Nikkaji J3.277.525J
PubChem 40467029 185460
PubChem: Drugs of the Future 99431546
PubChem: Thomson Pharma 14907178
SureChEMBL SCHEMBL991810
ZINC ZINC000003822702

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