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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL466659
CHEMBL466659
Compound Name PENTAERYTHRITOL TETRANITRATE
ChEMBL Synonyms PENTAERYTHRITOL TETRANITRATE | PERITRATE | PENTAERITHRITYL TETRANITRATE | PENTRITOL TEMPULES | PENTANITROL
Max Phase 4 (Approved)
Trade Names PENTRITOL TEMPULES | PERITRATE
Molecular Formula C5H8N4O12

Additional synonyms for CHEMBL466659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O- ...
Download SMILES
Standard InChI InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15 ...
Download InChI
Standard InChI Key TZRXHJWUDPFEEY-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


CHEMBL466659

Molecule Features

CHEMBL466659 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC
ATC

Clinical Data

ClinicalTrials.gov PENTAERYTHRITOL TETRANITRATE
The Cochrane Collaboration PENTAERYTHRITOL TETRANITRATE

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 CHEMBL466659. 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
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.989
CHEMBL5774 Monoglyceride lipase Mus musculus 0.941
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.876
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.751
CHEMBL3081 Aldose reductase Bos taurus 0.679
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.674
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.601
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.583
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.545
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.512
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.323
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.286
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.279
CHEMBL1871 Androgen Receptor Homo sapiens 0.270



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.941
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.909
CHEMBL5774 Monoglyceride lipase Mus musculus 0.868
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.835
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.807
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.662
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.512
CHEMBL1871 Androgen Receptor Homo sapiens 0.468
CHEMBL2978 Somatostatin receptor 2 Rattus norvegicus 0.461
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.357
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.356
CHEMBL2649 Cyclooxygenase-1 Mus musculus 0.307
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.272
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.243

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
316.1 316.0139 7.48 12 220.2 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 0 2 16 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.79 2.79 0 21 0.25

Structural Alerts

There are 8 structural alerts for CHEMBL466659. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DA - Organic nitrates
C01DA55 - pentaerithrityl tetranitrate, combinations

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DA - Organic nitrates
C01DA05 - pentaerithrityl tetranitrate

ChemSpider ChemSpider:TZRXHJWUDPFEEY-UHFFFAOYSA-N
PubChem SID: 144205177 SID: 144212064 SID: 29215318
Wikipedia Pentaerythritol_tetranitrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL466659



ACToR 78-11-5 103842-90-6
Brenda 162993
ChEBI 25879
DrugBank DB06154
DrugCentral 2087
EPA CompTox Dashboard DTXSID2023430
FDA SRS 10L39TRG1Z
IBM Patent System 17FEB45A8F5B91A8092B90C918DDA1E7
PubChem 6518
PubChem: Thomson Pharma 14850295
SureChEMBL SCHEMBL37177
ZINC ZINC000008101167

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