ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL914
CHEMBL914
Compound Name FEXOFENADINE
ChEMBL Synonyms TELFAST 120 | FEXOFENADINE HYDROCHLORIDE HIVES | ALLEGRA ALLERGY | CHILDREN'S ALLEGRA ALLERGY | ALLEGRA HIVES | TELFAST 180 | MDL 16,455A | FEXOFENADINE HYDROCHLORIDE ALLERGY | TELFAST 30 | Allegra | ALLEGRA | FEXOFENADINE HYDROCHLORIDE | CHILDREN'S ALLEGRA HIVES | FEXOFENADINE
Max Phase 4 (Approved)
Trade Names ALLEGRA | FEXOFENADINE HYDROCHLORIDE | TELFAST 30 | TELFAST 120 | ALLEGRA ALLERGY | FEXOFENADINE HYDROCHLORIDE HIVES | ALLEGRA HIVES | CHILDREN'S ALLEGRA ALLERGY | CHILDREN'S ALLEGRA HIVES | FEXOFENADINE HYDROCHLORIDE ALLERGY | TELFAST 180
Molecular Formula C32H39NO4

Additional synonyms for CHEMBL914 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4cccc ...
Download SMILES
Standard InChI InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29( ...
Download InChI
Standard InChI Key RWTNPBWLLIMQHL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • 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


CHEMBL914

Molecule Features

CHEMBL914 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Over-The-Counter

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
HypersensitivityD006967EFO:0003785allergy4ATC
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis3ClinicalTrials
ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma1ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease2ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0003956seasonal allergic rhinitis3ClinicalTrials
ClinicalTrials
Rhinitis, Allergic, PerennialD012221EFO:1001417Rhinitis, Allergic, Perennial3ClinicalTrials
ClinicalTrials
AsthmaD001249EFO:0000270asthma3ClinicalTrials

Clinical Data

ClinicalTrials.gov FEXOFENADINE
The Cochrane Collaboration FEXOFENADINE

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 CHEMBL914. 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 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.994
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.990
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.840
CHEMBL3465 Sigma opioid receptor Mus musculus 0.489
CHEMBL240 HERG Homo sapiens 0.254



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.997
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.996
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.995
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.992
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.991
CHEMBL3465 Sigma opioid receptor Mus musculus 0.666
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.545
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.419
CHEMBL240 HERG Homo sapiens 0.413
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.360
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.359
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.243
CHEMBL3399 Sodium channel protein type II alpha subunit Rattus norvegicus 0.241

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
501.7 501.2879 5.51 10 81 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 2 5 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.43 9.42 3.73 1.23 3 37 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL914. 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
R06AX26 - fexofenadine

ChemSpider ChemSpider:RWTNPBWLLIMQHL-UHFFFAOYSA-N
DailyMed fexofenadine hydrochloride
PubChem SID: 50105687 SID: 90341422
Wikipedia Fexofenadine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL914



ACToR 159389-12-5 83799-24-0
BindingDB 22874
Brenda 164347 164346
ChEBI 5050
DrugBank DB00950
DrugCentral 1170
eMolecules 901886
Guide to Pharmacology 4819
Human Metabolome Database HMDB0005030
IBM Patent System C2AA9C2EAC59E59BAEB9E23F2BB0EDA4
KEGG Ligand C06999
LINCS LSM-1770
Mcule MCULE-4193800017
MolPort MolPort-002-508-207
Nikkaji J413.164I
PharmGKB PA449621
PubChem 3348
PubChem: Thomson Pharma 14835656
SureChEMBL SCHEMBL4900

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