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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444
CHEMBL444
Compound Name BARBITAL
ChEMBL Synonyms DIETHYLBARBITURIC ACID | BARBITONE SODIUM | BARBITAL, SOLUBLE | BARBITONE | BARBITAL | DIEMAL | BARBITAL SODIUM
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H12N2O3

Additional synonyms for CHEMBL444 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(CC)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1 ...
Download InChI
Standard InChI Key FTOAOBMCPZCFFF-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL444

Molecule Features

CHEMBL444 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov BARBITAL
The Cochrane Collaboration BARBITAL

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 CHEMBL444. 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
CHEMBL3081 Aldose reductase Bos taurus 0.988
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.943
CHEMBL1825 TNF-alpha Homo sapiens 0.816
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.746
CHEMBL1900 Aldose reductase Homo sapiens 0.558
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.392
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 0.216
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3081 Aldose reductase Bos taurus 0.994
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.936
CHEMBL1900 Aldose reductase Homo sapiens 0.842
CHEMBL1825 TNF-alpha Homo sapiens 0.673
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.443
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.307
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.267

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.2 184.0848 0.16 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
7.92 - .8 .69 0 13 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL444. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA04 - barbital

ChemSpider ChemSpider:FTOAOBMCPZCFFF-UHFFFAOYSA-N
PubChem SID: 170465829 SID: 29215357
Wikipedia Barbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444



ACToR 57-44-3
Brenda 5133 30506
ChEBI 31252
DrugBank DB01483
DrugCentral 289
eMolecules 497365
EPA CompTox Dashboard DTXSID5022643
FDA SRS 5WZ53ENE2P
IBM Patent System F38D474A78A730899E362FC3CF38CB9A
Mcule MCULE-2107172999
Nikkaji J2.326D
NMRShiftDB 10016205
PharmGKB PA448538
PubChem 2294
PubChem: Thomson Pharma 15219736
SureChEMBL SCHEMBL43818
ZINC ZINC000013545632

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