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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6622
CHEMBL6622
Compound Name ISOSORBIDE DINITRATE
ChEMBL Synonyms CEDOCARD-20 | CEDOCARD RET | SORBIDILAT | ISOCARD | ISO MACK | DILATRATE-SR | IMTACK | CEDOCARD-40 | CEDOCARD-10 | ISOKET 0.1% | SORBID SA | CEDOCARD | ISOKET 10 | ISORDIL | SORBITRATE | ISOKET RET 40 | ISOSORBIDE DINITRATE | JERIDIN | DILATRATE | ISOKET RET 20 | SORBID-40 SA | SONI-SLO | ISOKET 0.05% | ISOKET 5 | SORBICHEW | SORBID-20 SA | ANGITAK | VASCARDIN | SORBIDE NITRATE | ISORDIL TEMBIDS | ISOKET 20 | CEDOCARD-5 | CARVASIN
Max Phase 4 (Approved)
Trade Names ISOKET 0.05% | ISOKET 5 | SORBICHEW | SORBID-20 SA | ANGITAK | CARVASIN | CEDOCARD-5 | ISOKET 20 | ISORDIL TEMBIDS | VASCARDIN | CEDOCARD-10 | CEDOCARD-40 | IMTACK | DILATRATE-SR | ISO MACK | ISOCARD | SORBIDILAT | CEDOCARD RET | CEDOCARD-20 | ISOKET 0.1% | SORBID SA | CEDOCARD | ISOKET 10 | ISORDIL | SORBITRATE | ISOKET RET 40 | ISOSORBIDE DINITRATE | JERIDIN | DILATRATE | ISOKET RET 20 | SONI-SLO | SORBID-40 SA
Molecular Formula C6H8N2O8

Additional synonyms for CHEMBL6622 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-]
Standard InChI InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3) ...
Download InChI
Standard InChI Key MOYKHGMNXAOIAT-JGWLITMVSA-N

Sources

  • British National Formulary
  • 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


CHEMBL6622

Molecule Features

CHEMBL6622 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Muscular Dystrophy, DuchenneD020388Orphanet:98896Duchenne muscular dystrophy1ClinicalTrials
Acute Coronary SyndromeD054058EFO:0005672acute coronary syndrome0ClinicalTrials
Heart FailureD006333EFO:0000373congestive heart failure2ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease3ClinicalTrials
Diabetic FootD017719EFO:1001459diabetic foot3ClinicalTrials
Myocardial IschemiaD017202EFO:1001375Myocardial Ischemia3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
ATC

Clinical Data

ClinicalTrials.gov ISOSORBIDE DINITRATE
The Cochrane Collaboration ISOSORBIDE DINITRATE

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 CHEMBL6622. 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 0.992
CHEMBL2366517 Protease Human immunodeficiency virus 1 0.794
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.509
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.468
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.340
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.303
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.276
CHEMBL2392 DNA polymerase beta Homo sapiens 0.227
CHEMBL5514 Huntingtin Homo sapiens 0.207



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4045 AMP-activated protein kinase, alpha-1 subunit Homo sapiens 0.994
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.988
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.369
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.329
CHEMBL2366517 Protease Human immunodeficiency virus 1 0.295
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.261
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.254
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.221
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.219
CHEMBL2443 Kallikrein 7 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
236.1 236.0281 -1.06 4 123.2 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 10 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .95 .95 0 16 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL6622. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05A - AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
C05AE - Muscle relaxants
C05AE02 - isosorbide dinitrate

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DA - Organic nitrates
C01DA58 - isosorbide dinitrate, combinations

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DA - Organic nitrates
C01DA08 - isosorbide dinitrate

ChemSpider ChemSpider:MOYKHGMNXAOIAT-JGWLITMVSA-N
DailyMed isosorbide dinitrate
PubChem SID: 144204870 SID: 170464980 SID: 57260297

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6622



ACToR 54650-95-2
Brenda 17714
ChEBI 6061
ChemicalBook CB2226929
DrugBank DB00883
DrugCentral 1505
eMolecules 524496 36753592 30154680 33507015
EPA CompTox Dashboard DTXSID0045832
FDA SRS IA7306519N
Guide to Pharmacology 7051
Human Metabolome Database HMDB0015021
IBM Patent System A61480B2BECE9DA72B54862AAFC7AB5F
KEGG Ligand C07456
LINCS LSM-46167
PharmGKB PA450125
PubChem 6883
PubChem: Thomson Pharma 14749455 14847315
SureChEMBL SCHEMBL8253
ZINC ZINC000018089317

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