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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201960
CHEMBL201960
Compound Name PYROVALERONE
ChEMBL Synonyms F 1983 | PYROVALERONE HYDROCHLORIDE | PYROVALERONE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C16H23NO

Additional synonyms for CHEMBL201960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(N1CCCC1)C(=O)c2ccc(C)cc2
Standard InChI InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13( ...
Download InChI
Standard InChI Key SWUVZKWCOBGPTH-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL201960

Molecule Features

CHEMBL201960 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Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1979
Country France
Reason Misuse and abuse

Clinical Data

ClinicalTrials.gov PYROVALERONE
The Cochrane Collaboration PYROVALERONE

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 CHEMBL201960. 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
CHEMBL238 Dopamine transporter Homo sapiens 0.997
CHEMBL222 Norepinephrine transporter Homo sapiens 0.952
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.749
CHEMBL264 Histamine H3 receptor Homo sapiens 0.635
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.501
CHEMBL4072 Cathepsin B Homo sapiens 0.226



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL238 Dopamine transporter Homo sapiens 0.989
CHEMBL222 Norepinephrine transporter Homo sapiens 0.864
CHEMBL264 Histamine H3 receptor Homo sapiens 0.567
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.548
CHEMBL4072 Cathepsin B Homo sapiens 0.488
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
245.4 245.178 3.99 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
- 8.22 3.5 2.62 1 18 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL201960. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWUVZKWCOBGPTH-UHFFFAOYSA-N
Wikipedia Pyrovalerone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201960



ACToR 3563-49-3
BindingDB 50182555
ChEBI 134998
DrugCentral 3511
eMolecules 35843933
IBM Patent System E47F3FC9C102DF734B71079B4609EE06
Nikkaji J8.659B
PubChem 14373
PubChem: Thomson Pharma 14749696
SureChEMBL SCHEMBL164376

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