ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1187694
CHEMBL1187694
Compound Name QUIFENADINE
ChEMBL Synonyms QUIFENADINE
Max Phase 0
Trade Names
Molecular Formula C20H23NO

Additional synonyms for CHEMBL1187694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C1CN2CCC1CC2)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19 ...
Download InChI
Standard InChI Key PZMAHNDJABQWGS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1187694

Molecule Features

CHEMBL1187694 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypersensitivityD006967EFO:0003785allergy0ATC

Clinical Data

ClinicalTrials.gov QUIFENADINE
The Cochrane Collaboration QUIFENADINE

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 CHEMBL1187694. 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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.949
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.796
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.688
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.483
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.281
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.802
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.792
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.706
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.637
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.558

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
293.4 293.178 3.26 3 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.26 10.6 3.1 .24 2 22 0.94

Structural Alerts

There are 1 structural alerts for CHEMBL1187694. 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
R06AX31 - quifenadine

ChemSpider ChemSpider:PZMAHNDJABQWGS-UHFFFAOYSA-N
PubChem SID: 144205405 SID: 29216174

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1187694



ACToR 10447-39-9
ChEBI 134746
DrugCentral 4748
eMolecules 969258
EPA CompTox Dashboard DTXSID6046187
IBM Patent System 0C2E057C3590FC2710CFF69B99AE18E6
Mcule MCULE-2892551856
MolPort MolPort-001-779-658
Nikkaji J10.456F
PubChem 65600
PubChem: Thomson Pharma 14775813
SureChEMBL SCHEMBL1813124

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