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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 | Pyrovalerone HCl
Max Phase 0
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

Molecule Features

CHEMBL201960 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL201960

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 0.998
CHEMBL222 Norepinephrine transporter Homo sapiens 0.906
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.749
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.283

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL238 Dopamine transporter Homo sapiens 0.990
CHEMBL222 Norepinephrine transporter Homo sapiens 0.793
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.365
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.244

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

Compound Cross References

ChemSpider ChemSpider:SWUVZKWCOBGPTH-UHFFFAOYSA-N
Wikipedia Pyrovalerone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201960



ACToR 3563-49-3
BindinDB 50182555
eMolecules 35843933
IBM Patent System E47F3FC9C102DF734B71079B4609EE06
IBM Patents WO2010024870A1 US6331289 US20080017658 US7564027 US20080234498 US20070087446 US20040018241 EP1954244A1 US5446070 US5719197 US20030194439 WO2006014484A2 US5824684 US20100226943 EP0720744A1 US6261537 WO2010149169A2 US7060505 US20020160538 US5900418 US20100203130 US5760049 US20040235192 EP1727520A2 WO2004078161A1 US20070116729 WO2000059481A1 US20080199972 EP2129369A1 WO1995008117A1 WO2006110642A2 US20100204259 US5296483 WO2002000221A1 US20040058896 WO2007114881A1 WO2005055983A2 EP1725222A2 EP1807033A2 US20090005722 WO2006044206A2 WO2002006826A1 WO1998034615A1 US20020004065 WO2009112033A1 WO2004092707A2 US20020102217 US20100166874 EP1165054A1 US6221383 WO2000059479A1 US6166032 US20030059397 WO2001039749A2 US20060110428 US20100087422 US7175854 WO2004054562A1 EP1191924A1 US20040023952 US20040141922 WO2008086804A2 US20060052428 EP1293209A1 WO2010015029A1 US20040224012 US20070023627 US20020058061 EP1341527A1 US20030170181 US20090098207 WO1985003937A1 EP1021204B1 EP0174342A1 US20060127486 US6352863 EP1021204A2 WO2005029003A2 US5981549 US6217904 WO2005084654A2 US20080220092 US5656286 WO2002045693A1 WO2006001815A1 US7655256 US6024976 US6680047 US4771059 US20090325999 US20080075772 EP1768647A1 WO2008054788A2 US20020102215 US6340476 WO1993006486A1 US6638528 US5082853 US7790905 WO2009117819A1
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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