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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL284906
CHEMBL284906
Compound Name NICORANDIL
ChEMBL Synonyms IKOREL | SG-75 | NICORANDIL
Max Phase 4 (Approved)
Trade Names IKOREL
Molecular Formula C8H9N3O4

Additional synonyms for CHEMBL284906 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)OCCNC(=O)c1cccnc1
Standard InChI InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1- ...
Download InChI
Standard InChI Key LBHIOVVIQHSOQN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL284906

Molecule Features

CHEMBL284906 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Radiation PneumonitisD017564EFO:1001411Radiation Pneumonitis2ClinicalTrials
Myocardial InfarctionD009203EFO:0000612myocardial infarction3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov NICORANDIL
The Cochrane Collaboration NICORANDIL

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 CHEMBL284906. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4462 NAD-dependent deacetylase sirtuin 2 Homo sapiens 0.947
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.837
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.596
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.556
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.222



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.998
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.797
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.543
CHEMBL5514 Huntingtin Homo sapiens 0.403
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.390
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
211.2 211.0593 0.02 5 94.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 3.49 .74 .74 1 15 0.42

Structural Alerts

There are 7 structural alerts for CHEMBL284906. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DX - Other vasodilators used in cardiac diseases
C01DX16 - nicorandil

ChemSpider ChemSpider:LBHIOVVIQHSOQN-UHFFFAOYSA-N
PubChem SID: 11114278 SID: 144204519 SID: 170465582 SID: 26719873 SID: 85148372
Wikipedia Nicorandil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL284906



ACToR 65141-46-0
ChEBI 31905
ChemicalBook CB1291140
DrugBank DB09220
DrugCentral 1919
eMolecules 902191
EPA CompTox Dashboard DTXSID8045692
FDA SRS 260456HAM0
Guide to Pharmacology 2411
IBM Patent System 7487096FAF4C8E044B02685E4661FF32
KEGG Ligand C13280
LINCS LSM-6009
Mcule MCULE-6145684901
MolPort MolPort-000-829-178
NIH Clinical Collection SAM001246701
PubChem 47528
PubChem: Drugs of the Future 12014252
PubChem: Thomson Pharma 14797708
Selleck Nicorandil(Ikorel)
SureChEMBL SCHEMBL34547
ZINC ZINC000001533102

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