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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL594
CHEMBL594
Compound Name EMEDASTINE
ChEMBL Synonyms EMADINE | AL-3432A | EMEDASTINE | EMEDASTINE DIFUMARATE | Emadine
Max Phase 4 (Approved)
Trade Names EMADINE
Molecular Formula C17H26N4O

Additional synonyms for CHEMBL594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOCCn1c(nc2ccccc12)N3CCCN(C)CC3
Standard InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(2 ...
Download InChI
Standard InChI Key KBUZBQVCBVDWKX-UHFFFAOYSA-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


CHEMBL594

Molecule Features

CHEMBL594 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y 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
Eye ManifestationsD005132EFO:0005751eye allergy4ATC

Clinical Data

ClinicalTrials.gov EMEDASTINE
The Cochrane Collaboration EMEDASTINE

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 CHEMBL594. 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
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.873
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.793
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.685
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.496
CHEMBL240 HERG Homo sapiens 0.389
CHEMBL264 Histamine H3 receptor Homo sapiens 0.277



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.971
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.932
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.838
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.831
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.622
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.427
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.414
CHEMBL264 Histamine H3 receptor Homo sapiens 0.237
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.216
CHEMBL240 HERG Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
302.4 302.2107 2.21 5 33.53 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.86 2.78 1.33 2 22 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL594. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01G - DECONGESTANTS AND ANTIALLERGICS
S01GX - Other antiallergics
S01GX06 - emedastine

ChemSpider ChemSpider:KBUZBQVCBVDWKX-UHFFFAOYSA-N
DailyMed emedastine difumarate
PubChem SID: 50125935
Wikipedia Emedastine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL594



ACToR 87233-61-2
BindingDB 50019624
ChEBI 4779
ChemicalBook CB8728076
DrugBank DB01084
DrugCentral 999
EPA CompTox Dashboard DTXSID7048243
FDA SRS 9J1H7Y9OJV
Guide to Pharmacology 7174
Human Metabolome Database HMDB0015216
IBM Patent System D969D6B3C80E18F71FFEDB3581ADFDA5
KEGG Ligand C07785
LINCS LSM-5331
MolPort MolPort-006-167-701
Nikkaji J253.163A
PharmGKB PA164751802
PubChem 3219
PubChem: Thomson Pharma 14873901
SureChEMBL SCHEMBL29770
ZINC ZINC000001530912

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