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 TRANSIDERM-NITRO 5 | RECTIV | GLYCERYL TRINITRATE | SUSCARD BUCCAL | PERCUTOL | NITROSTAT | NITROMIST | NITRIDERM TTS | MINITRAN 15 | MINITRAN | CORO-NITRO | TRANSIDERM-NITRO 10 | RECTOGESIC | NITROLINGUAL | TRINTEK 15 | TRINTEK 10 | NITROMIN | NITROGLYCERIN | NITRO-MACK RET | LENITRAL 7.5 | TRIDIL | NITRO-DUR | NITRO IV | MINITRAN 10 | GLYTRIN | DEPONIT 5 | DEPONIT 10 | SUSTAC | NITROCONTIN CONTINUS | NITROCINE | NITRO-BID | MINITRAN 5 | TRINTEK 5 | TRINITRIN TABLETS | NITROL | NITRONAL | NITROLINGUAL PUMPSPRAY | NATIROSE | GONITRO | Transderm-Nitro
Max Phase 4 (Approved)
Trade Names RECTIV | TRANSIDERM-NITRO 5 | CORO-NITRO | MINITRAN | MINITRAN 15 | NITRIDERM TTS | NITROMIST | NITROSTAT | PERCUTOL | SUSCARD BUCCAL | NITROLINGUAL | RECTOGESIC | TRANSIDERM-NITRO 10 | LENITRAL 7.5 | NITRO-MACK RET | NITROGLYCERIN | NITROMIN | TRANSDERM-NITRO | TRINTEK 10 | TRINTEK 15 | DEPONIT 10 | DEPONIT 5 | GLYTRIN | MINITRAN 10 | NITRO IV | NITRO-DUR | TRIDIL | MINITRAN 5 | NITRO-BID | NITROCINE | NITROCONTIN CONTINUS | SUSTAC | NITROL | TRINTEK 5 | GONITRO | NATIROSE | NITROLINGUAL PUMPSPRAY | NITRONAL
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:Y 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 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Heart FailureD006333EFO:0003144heart failure2ClinicalTrials
OsteoporosisD010024EFO:0003882osteoporosis3ClinicalTrials
HypertensionD006973EFO:0000537hypertension3ClinicalTrials
HypotensionD007022EFO:0005251hypotension0ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
InfectionD007239EFO:0000544infection1ClinicalTrials
Raynaud DiseaseD011928EFO:1001145Raynaud disease3ClinicalTrials
StrokeD020521EFO:0000712stroke3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
ATC
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease2ClinicalTrials
Fissure in AnoD0054013ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury3ClinicalTrials
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis3ClinicalTrials
Erectile DysfunctionD007172EFO:0004234erectile dysfunction2ClinicalTrials
InflammationD007249MP:0001845inflammation1ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma2ClinicalTrials
TendinopathyD052256EFO:1001434Tendinopathy2ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer1ClinicalTrials

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
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.999
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.997
CHEMBL5774 Monoglyceride lipase Mus musculus 0.996
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.984
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.977
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.960
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.940
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.926
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.904
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.887
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.867
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.851
CHEMBL3081 Aldose reductase Bos taurus 0.715
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.583
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.488
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.448
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.421
CHEMBL3638 RAS guanyl releasing protein 3 Homo sapiens 0.382
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.320
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.289



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.986
CHEMBL5774 Monoglyceride lipase Mus musculus 0.982
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.976
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.968
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.945
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.926
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.897
CHEMBL2372 Catechol O-methyltransferase Rattus norvegicus 0.746
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.735
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.580
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.542
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.519
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.517
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.483
CHEMBL2649 Cyclooxygenase-1 Mus musculus 0.465
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.445
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.422
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.414
CHEMBL3272 Cathepsin L2 Homo sapiens 0.373
CHEMBL5514 Huntingtin Homo sapiens 0.331

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
227.1 227.0026 -1.02 8 157.11 -


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


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 38206 3547 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