ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL730
CHEMBL730
Compound Name NITROGLYCERIN
ChEMBL Synonyms RECTIV | GLYCERYL TRINITRATE | Nitrol | Nitroglycerin | NITROSTAT | MINITRAN | Tridil | Nitrolingual pumpspray | Nitrolingual | Nitromist | TRINITRIN TABLETS | Nitronal | Nitro-dur | Nitro-bid | Nitro iv | Transderm-Nitro
Max Phase 4 (Approved)
Trade Names RECTIV | MINITRAN | NITROSTAT | Nitroglycerin | Nitrol | Nitrolingual | Nitrolingual pumpspray | Tridil | TRANSDERM-NITRO | Nitromist | Nitronal | Nitro iv | Nitro-bid | Nitro-dur
Molecular Formula C3H5N3O9

Additional synonyms for CHEMBL730 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
Standard InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1 ...
Download InChI
Standard InChI Key SNIOPGDIGTZGOP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL730

Molecule Features

CHEMBL730 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Soluble guanylate cyclase activator Soluble guanylate cyclase DailyMed FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CORONARY ARTERY DISEASED003324EFO:0000378CORONARY ARTERY DISEASE1ClinicalTrials
RECTAL NEOPLASMSD012004EFO:1000657RECTUM CANCER1ClinicalTrials
ERECTILE DYSFUNCTIOND007172EFO:0004234ERECTILE DYSFUNCTION2ClinicalTrials
PAIND010146EFO:0003843PAIN3ClinicalTrials
STROKED020521EFO:0000712STROKE3ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC
ATC
OSTEOPOROSISD010024EFO:0003882OSTEOPOROSIS3ClinicalTrials
CARCINOMA, NON-SMALL-CELL LUNGD002289EFO:0003060NON-SMALL CELL LUNG CARCINOMA2ClinicalTrials
HYPERTENSIOND006973EFO:0000537HYPERTENSION3ClinicalTrials
RAYNAUD DISEASED011928EFO:1001145RAYNAUD DISEASE3ClinicalTrials

Clinical Data

ClinicalTrials.gov NITROGLYCERIN
The Cochrane Collaboration NITROGLYCERIN

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 CHEMBL730. 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
CHEMBL5774 Monoglyceride lipase Mus musculus 0.999
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.998
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.995
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.993
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.991
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.986
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.980
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.977
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.974
CHEMBL4421 HM74 nicotinic acid GPCR Homo sapiens 0.953
CHEMBL1917 Somatostatin receptor 1 Homo sapiens 0.902
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.895
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.890
CHEMBL6152 Alpha-synuclein Homo sapiens 0.849
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.794
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.793
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.747
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.746
CHEMBL2366472 15-cis-phytoene desaturase Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2) 0.742
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.726



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5774 Monoglyceride lipase Mus musculus 0.995
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.991
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.986
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.983
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.977
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.949
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.914
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.877
CHEMBL2978 Somatostatin receptor 2 Rattus norvegicus 0.876
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.846
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.836
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.826
CHEMBL6152 Alpha-synuclein Homo sapiens 0.797
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.791
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.775
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.758
CHEMBL2649 Cyclooxygenase-1 Mus musculus 0.747
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.740
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.727
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.645

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
227.1 227.0026 5.82 8 165.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 1 12 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.15 2.15 0 15 0.37

Structural Alerts

There are 7 structural alerts for CHEMBL730. 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
C01DA02 - glyceryl trinitrate

C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05A - AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
C05AE - Muscle relaxants
C05AE01 - glyceryl trinitrate

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DA - Organic nitrates
C01DA52 - glyceryl trinitrate, combinations

ChemSpider ChemSpider:SNIOPGDIGTZGOP-UHFFFAOYSA-N
DailyMed nitroglycerin
Wikipedia Nitroglycerin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL730



ACToR 100292-13-5 55-63-0
Brenda 13759 3547 38206 10159
ChEBI 28787
DrugBank DB00727
DrugCentral 1952
EPA CompTox Dashboard DTXSID1021407
FDA SRS G59M7S0WS3
Guide to Pharmacology 7053
Human Metabolome Database HMDB0014865
IBM Patent System 4DE4C964B19DCCBD5295C9F944B8565F
KEGG Ligand C07455
PDBe TNG
PharmGKB PA450644
PubChem 4510
PubChem: Drugs of the Future 22395178
PubChem: Thomson Pharma 15172287
SureChEMBL SCHEMBL15421
ZINC ZINC000008214625

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