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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110774
CHEMBL2110774
Compound Name CHLORPHENOXAMINE
ChEMBL Synonyms CHLORPHENOXAMINE HYDROCHLORIDE | PHENOXENE | SYSTRAL | CHLORPHENOXAMINE
Max Phase 4 (Approved)
Trade Names PHENOXENE | SYSTRAL
Molecular Formula C18H22ClNO

Additional synonyms for CHEMBL2110774 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCOC(C)(c1ccccc1)c2ccc(Cl)cc2
Standard InChI InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16 ...
Download InChI
Standard InChI Key KKHPNPMTPORSQE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2110774

Molecule Features

CHEMBL2110774 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 antagonist Histamine H1 receptor PubMed PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PruritusD011537HP:0000989Pruritus4ATC

Clinical Data

ClinicalTrials.gov CHLORPHENOXAMINE
The Cochrane Collaboration CHLORPHENOXAMINE

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 CHEMBL2110774. 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 0.992
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.356
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.263

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL231 Histamine H1 receptor Homo sapiens 0.982
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.484
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.311

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
303.8 303.139 4.18 6 12.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.71 4.17 2.85 2 21 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL2110774. 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
R06AA06 - chlorphenoxamine

D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AA - Antihistamines for topical use
D04AA34 - chlorphenoxamine

R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AA - Aminoalkyl ethers
R06AA56 - chlorphenoxamine, combinations

ChemSpider ChemSpider:KKHPNPMTPORSQE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110774



ACToR 77-38-3
ChEBI 135288
DrugBank DB09007
DrugCentral 617
eMolecules 32238969
EPA CompTox Dashboard DTXSID5022805
Human Metabolome Database HMDB0240223
IBM Patent System C6D02F982AAF571D90842033790103CF
MolPort MolPort-016-578-777
Nikkaji J4.200E
PubChem 6475
PubChem: Thomson Pharma 14974399
SureChEMBL SCHEMBL29208

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