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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1311
CHEMBL1311
Compound Name ISOSORBIDE MONONITRATE
ChEMBL Synonyms AHR-4698 | MONOKET | BM-22-145 | ISOSORBIDE MONONITRATE | ISMO | IS 5-MN | BM 22.145 | IS-5-MN | IMDUR
Max Phase 4 (Approved)
Trade Names Isosorbide mononitrate | MONOKET | ISMO | IMDUR
Molecular Formula C6H9NO6

Additional synonyms for CHEMBL1311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-]
Standard InChI InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H, ...
Download InChI
Standard InChI Key YWXYYJSYQOXTPL-SLPGGIOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1311

Molecule Features

CHEMBL1311 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
FISSURE IN ANOD005401HP:0012390ANAL FISSURE1ClinicalTrials
HEART FAILURED006333EFO:0003144HEART FAILURE2ClinicalTrials
HYPERTENSIOND006973EFO:0000537HYPERTENSION1ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC

Clinical Data

ClinicalTrials.gov ISOSORBIDE MONONITRATE
The Cochrane Collaboration ISOSORBIDE MONONITRATE

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 CHEMBL1311. 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
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.999
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.475
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.352
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.338
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.302
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.262



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 1.000
CHEMBL2755 Glutathione reductase Homo sapiens 0.725
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.229
CHEMBL3345 3-dehydroquinate dehydratase Mycobacterium tuberculosis 0.204

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
191.1 191.043 1 2 93.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.09 - -.18 -.18 0 13 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL1311. 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
C01DA14 - isosorbide mononitrate

ChemSpider ChemSpider:YWXYYJSYQOXTPL-SLPGGIOYSA-N
DailyMed isosorbide mononitrate
PubChem SID: 144205134
Wikipedia Isosorbide_mononitrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1311



ACToR 16051-77-7
Brenda 151881
ChEBI 6062
DrugBank DB01020
DrugCentral 1506
eMolecules 30488208 713614
EPA CompTox Dashboard DTXSID9023176
FDA SRS LX1OH63030
Guide to Pharmacology 7052
Human Metabolome Database HMDB0015155
IBM Patent System 3CAD9675FB62073937AD9C719D7CC72F
KEGG Ligand C07714
LINCS LSM-5883
MolPort MolPort-003-848-286
PharmGKB PA450126
PubChem 27661
PubChem: Thomson Pharma 14748507 15171521
SureChEMBL SCHEMBL26781
ZINC ZINC000001849548

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