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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1224
CHEMBL1224
Compound Name ACRIVASTINE
ChEMBL Synonyms SEMPREX | ACRIVASTINE | BENADRYL ALLGY RELIEF PLUS DECONGEST | BW 825C
Max Phase 4 (Approved)
Trade Names SEMPREX | BENADRYL ALLGY RELIEF PLUS DECONGEST
Molecular Formula C22H24N2O2

Additional synonyms for CHEMBL1224 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3cccc(\C=C\C(=O)O)n3
Standard InChI InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3- ...
Download InChI
Standard InChI Key PWACSDKDOHSSQD-IUTFFREVSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1224

Molecule Features

CHEMBL1224 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N 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
HypersensitivityD006967EFO:0003785allergy4ATC

Clinical Data

ClinicalTrials.gov ACRIVASTINE
The Cochrane Collaboration ACRIVASTINE

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 CHEMBL1224. 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
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.819
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.435
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.264
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.244
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.243
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.962
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.239

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
348.5 348.1838 4.02 6 53.43 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
1.99 8.88 2.41 -.11 2 26 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL1224. 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
R06AX18 - acrivastine

ChemSpider ChemSpider:PWACSDKDOHSSQD-IUTFFREVSA-N
DailyMed acrivastine
PubChem SID: 144206566
Wikipedia Acrivastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1224



ACToR 87848-99-5
ChEBI 83168
ChemicalBook CB7494671
DrugBank DB09488
DrugCentral 82
eMolecules 17497497
EPA CompTox Dashboard DTXSID6022555
FDA SRS A20F9XAI7W
Human Metabolome Database HMDB0240231
LINCS LSM-45461
MolPort MolPort-005-942-272
Nikkaji J22.097C
PubChem 40466858 5284514
PubChem: Drugs of the Future 12012900
PubChem: Thomson Pharma 14827611
SureChEMBL SCHEMBL4702
ZINC ZINC000003776633

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