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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1902981
CHEMBL1902981
Compound Name EPERISONE
ChEMBL Synonyms EPERISONE HYDROCHLORIDE | EPERISONE
Max Phase 3
Trade Names
Molecular Formula C17H25NO

Additional synonyms for CHEMBL1902981 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1ccc(cc1)C(=O)C(C)CN2CCCCC2
Standard InChI InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11 ...
Download InChI
Standard InChI Key SQUNAWUMZGQQJD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1902981

Molecule Features

CHEMBL1902981 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

Clinical Data

ClinicalTrials.gov EPERISONE
The Cochrane Collaboration EPERISONE

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 CHEMBL1902981. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.272
CHEMBL237 Kappa opioid receptor Homo sapiens 0.270
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.214
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
259.4 259.1936 3.55 5 20.31 NEUTRAL


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
- 8.46 3.52 2.43 1 19 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL1902981. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BX - Other centrally acting agents
M03BX09 - eperisone

ChemSpider ChemSpider:SQUNAWUMZGQQJD-UHFFFAOYSA-N
PubChem SID: 50113017
Wikipedia Eperisone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1902981



ACToR 124308-54-9 64840-90-0
ChEBI 77070
DrugBank DB08992
DrugCentral 1022
eMolecules 1986724
EPA CompTox Dashboard DTXSID5040671
IBM Patent System 0D80EBC47BD7C8B03199F8A3DB550EDF
Nikkaji J32.876F
PubChem 3236
PubChem: Thomson Pharma 14774641
SureChEMBL SCHEMBL194769

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