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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1004
CHEMBL1004
Compound Name DOXYLAMINE
ChEMBL Synonyms UNISOM | Unisom | DOXYLAMINE | Doxy-Sleep-Aid | DOXYLAMINE SUCCINATE | DECAPRYN | Decapryn | DOXY-SLEEP-AID
Max Phase 4 (Approved)
Trade Names DOXYLAMINE SUCCINATE | UNISOM | DECAPRYN | DOXY-SLEEP-AID
Molecular Formula C17H22N2O

Additional synonyms for CHEMBL1004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCOC(C)(c1ccccc1)c2ccccn2
Standard InChI InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16 ...
Download InChI
Standard InChI Key HCFDWZZGGLSKEP-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • 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


CHEMBL1004

Molecule Features

CHEMBL1004 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Postoperative Nausea and VomitingD020250HP:0002017Nausea and vomiting3ClinicalTrials
InfectionD007239EFO:0000544infection1ClinicalTrials
Rhinitis, Allergic, SeasonalD006255EFO:0005854allergic rhinitis1ClinicalTrials

Clinical Data

ClinicalTrials.gov DOXYLAMINE
The Cochrane Collaboration DOXYLAMINE

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 CHEMBL1004. 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 0.563

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 0.884
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.453

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.4 270.1732 2.92 6 25.36 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.68 2.34 1.08 2 20 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL1004. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AA - Aminoalkyl ethers
R06AA59 - doxylamine, combinations

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AA - Aminoalkyl ethers
R06AA09 - doxylamine

ChemSpider ChemSpider:HCFDWZZGGLSKEP-UHFFFAOYSA-N
DailyMed doxylamine succinate
PubChem SID: 90340822
Wikipedia Doxylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1004



ACToR 469-21-6
ChEBI 51380
DrugBank DB00366
DrugCentral 962
eMolecules 901808
EPA CompTox Dashboard DTXSID1022970
Guide to Pharmacology 7171
Human Metabolome Database HMDB0001936
IBM Patent System 173ABFD483EFD31933AFB7B942152747
LINCS LSM-1563
Mcule MCULE-1561851137
Nikkaji J5.925K
PharmGKB PA449419
PubChem 3162
PubChem: Thomson Pharma 14872648
SureChEMBL SCHEMBL4709

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