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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47072
CHEMBL47072
Compound Name KETOBEMIDONE
ChEMBL Synonyms Ketodur | Ketogan | CETOBEMIDONE | Cymidon | Ketorax | KETOBEMIDONE | Cliradon | ketobemidone
Max Phase 0
Trade Names
Molecular Formula C15H21NO2

Additional synonyms for CHEMBL47072 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)C1(CCN(C)CC1)c2cccc(O)c2
Standard InChI InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-1 ...
Download InChI
Standard InChI Key ALFGKMXHOUSVAD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL47072

Molecule Features

CHEMBL47072 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain0ATC

Clinical Data

ClinicalTrials.gov KETOBEMIDONE
The Cochrane Collaboration KETOBEMIDONE

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 CHEMBL47072. 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
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 0.999
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.995
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.992
CHEMBL237 Kappa opioid receptor Homo sapiens 0.960
CHEMBL2858 Mu opioid receptor Mus musculus 0.675
CHEMBL4329 Kappa opioid receptor Mus musculus 0.635
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.587
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.300
CHEMBL287 Sigma opioid receptor Homo sapiens 0.289
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.229
CHEMBL2528 Butyrylcholinesterase Mus musculus 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.997
CHEMBL237 Kappa opioid receptor Homo sapiens 0.989
CHEMBL4329 Kappa opioid receptor Mus musculus 0.867
CHEMBL2858 Mu opioid receptor Mus musculus 0.812
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.789
CHEMBL287 Sigma opioid receptor Homo sapiens 0.666
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.656
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.574
CHEMBL2528 Butyrylcholinesterase Mus musculus 0.257
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.255
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.241
CHEMBL6184 Transporter Rattus norvegicus 0.215

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
247.3 247.1572 2.33 3 40.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.96 7.53 .8 .4 1 18 0.89

Structural Alerts

There are 2 structural alerts for CHEMBL47072. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02A - OPIOIDS
N02AB - Phenylpiperidine derivatives
N02AB01 - ketobemidone

ChemSpider ChemSpider:ALFGKMXHOUSVAD-UHFFFAOYSA-N
Wikipedia Ketobemidone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47072



ACToR 469-79-4
ChEBI 6125
DrugBank DB06738
DrugCentral 1526
EPA CompTox Dashboard DTXSID00196977
FDA SRS PQS1L514CF
Human Metabolome Database HMDB0041913
IBM Patent System 118F0712933421E4DAECC1C6395F08D4
KEGG Ligand C11792
Nikkaji J5.929C
PubChem 10101
PubChem: Thomson Pharma 14917171
SureChEMBL SCHEMBL24574
ZINC ZINC000000001600

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