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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 Peritrate | Pentanitrol | Pentritol Tempules | Pentaerithrityl Tetranitrate | Pentaerythritol Tetranitrate
Max Phase 0
Trade Names
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

Molecule Features

CHEMBL466659 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 8 structural alerts for CHEMBL466659. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL466659

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 0.995
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.975
CHEMBL5774 Monoglyceride lipase Mus musculus 0.969
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.944
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.899
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.856
CHEMBL3081 Aldose reductase Bos taurus 0.807
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.756
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.673
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.645
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.483
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.442
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.405
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.287
CHEMBL1949 Cyclophilin A Homo sapiens 0.268
CHEMBL4908 Trace amine-associated receptor 1 Mus musculus 0.267
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.230
CHEMBL1871 Androgen Receptor Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.968
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.946
CHEMBL5774 Monoglyceride lipase Mus musculus 0.917
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.895
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.864
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.708
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.639
CHEMBL2978 Somatostatin receptor 2 Rattus norvegicus 0.598
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.496
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.483
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.460
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.455
CHEMBL2649 Cyclooxygenase-1 Mus musculus 0.421
CHEMBL1871 Androgen Receptor Homo sapiens 0.414
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.365
CHEMBL2283 Carbonic anhydrase II Bos taurus 0.351
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.347
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.279
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.267
CHEMBL4304 Calcium-activated potassium channel subunit alpha-1 Homo sapiens 0.241

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

Compound Cross References

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

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

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
ChEBI 25879
DSSTox DTXSID2023430
FDA SRS 10L39TRG1Z
IBM Patent System 17FEB45A8F5B91A8092B90C918DDA1E7
PubChem 6518
PubChem: Thomson Pharma 14850295
SureChEMBL SCHEMBL37177

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