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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL468837
CHEMBL468837
Compound Name HEPTABARBITAL
ChEMBL Synonyms Heptabarb | Heptabarbital
Max Phase 0
Trade Names
Molecular Formula C13H18N2O3

Additional synonyms for CHEMBL468837 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
Standard InChI InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)1 ...
Download InChI
Standard InChI Key PAZQYDJGLKSCSI-UHFFFAOYSA-N

Molecule Features

CHEMBL468837 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

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 3 structural alerts for CHEMBL468837. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL468837

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 CHEMBL468837. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.594
CHEMBL5570 Macrophage colony-stimulating factor 1 receptor Mus musculus 0.390
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.307

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.390
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.368
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.361
CHEMBL3872 C-C chemokine receptor type 1 Mus musculus 0.361
CHEMBL5570 Macrophage colony-stimulating factor 1 receptor Mus musculus 0.311
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.259
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.225
CHEMBL401 Glutamate [NMDA] receptor subunit epsilon 3 Rattus norvegicus 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
250.3 250.1317 2.2 2 75.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.77 - 2.03 1.88 0 18 0.58

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA11 - heptabarbital

ChemSpider ChemSpider:PAZQYDJGLKSCSI-UHFFFAOYSA-N
Wikipedia Heptabarb

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL468837



ACToR 509-86-4
DrugBank DB01354
FDA SRS V10R70ML23
Human Metabolome Database HMDB15443
IBM Patent System 7A2CE7350E1F45720B1F75E6FF795DF1
IBM Patents WO2010024870A1 WO2009008997A2 US6331289 WO2010089132A1 WO2010011609A2 US20040018241 EP1954244A1 EP0527540A1 US20100239667 WO2009089494A2 WO2009015286A2 US20100226943 US6261537 WO2010149169A2 WO2006009825A1 WO2010001391A1 EP1435964B1 US20050181041 WO2009151744A1 US20060078604 WO2003030818A2 US20100203130 US20100036000 WO1999015210A2 WO2003032908A2 US20090175939 EP1727520A2 WO2010063030A2 US20080104001 EP2240022A2 WO2004078161A1 US20070116729 US20080020032 EP2032128A1 EP2120871A1 US7122198 US3966744 US20080008748 WO2006110642A2 WO2000048636A1 US20100004225 WO2005055983A2 EP1807033A2 US20090005722 WO2008011596A2 WO2010054286A2 WO2006044206A2 WO2002006826A1 WO2010088911A1 US20020102217 US20100166874 EP1981483A1 US20080075770 US20030119814 US6221383 US20020032581 US20080139392 EP2049087A2 US20040141922 EP2173167A2 US20100015228 US20020038310 US20040224012 EP2068840A2 US20100047345 US6562363 EP1021204B1 EP2173327A2 EP2155167A2 US20080280885 WO1996040086A2 US5385903 WO2007061529A1 EP1021204A2 EP1435964A2 US3966764 US20080207601 US5656286 US20090324552 WO2008070961A1 US20030068365 US20100172916 US6680047 US20080075771 US20090042987 US20080075772 US20090306225 WO2007147556A1 US20050002865 US20080255097 US20050281772 EP1768647A1 US20020102215 EP1868593A2 US6638528 US20070190163 WO2009132050A2 US7790905 US6264917 US20090297533
KEGG Ligand C17725
Nikkaji J6.256A
PharmGKB PA164783812
PubChem 10518
PubChem: Thomson Pharma 15465518
SureChEMBL SCHEMBL713359

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