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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL345714
CHEMBL345714
Compound Name ACIPIMOX
ChEMBL Synonyms ACIPIMOX | OLBETAM
Max Phase 4 (Approved)
Trade Names OLBETAM
Molecular Formula C6H6N2O3

Additional synonyms for CHEMBL345714 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cnc(c[n+]1[O-])C(=O)O
Standard InChI InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9, ...
Download InChI
Standard InChI Key DJQOOSBJCLSSEY-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL345714

Molecule Features

CHEMBL345714 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
Heart FailureD006333EFO:0003144heart failure2ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
Bulimia NervosaD052018EFO:0005204bulimia nervosa2ClinicalTrials

Clinical Data

ClinicalTrials.gov ACIPIMOX
The Cochrane Collaboration ACIPIMOX

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 CHEMBL345714. 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
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.462

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5815 C-C chemokine receptor type 9 Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
154.1 154.0378 -0.28 1 77.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.8 - -1 -4.14 1 11 0.45

Structural Alerts

There are 2 structural alerts for CHEMBL345714. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD06 - acipimox

ChemSpider ChemSpider:DJQOOSBJCLSSEY-UHFFFAOYSA-N
PubChem SID: 144205421 SID: 144206051 SID: 144206358 SID: 50110108
Wikipedia Acipimox

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL345714



ACToR 51037-30-0
BindingDB 50208130
ChEBI 94688
ChemicalBook CB2490951
DrugBank DB09055
DrugCentral 76
eMolecules 901327
EPA CompTox Dashboard DTXSID2046202
FDA SRS K9AY9IR2SD
Guide to Pharmacology 1596
IBM Patent System 562B10A49D56E93432FDC92A485011AD
LINCS LSM-5726
Mcule MCULE-1812606914
MolPort MolPort-008-354-595 MolPort-002-507-946
Nikkaji J10.290C
PubChem 5310993
PubChem: Drugs of the Future 12013718
PubChem: Thomson Pharma 15219287
Selleck Acipimox
SureChEMBL SCHEMBL48922
ZINC ZINC000001481960

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