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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1414320
CHEMBL1414320
Compound Name SUXIBUZONE
ChEMBL Synonyms SUXIBUZONE
Max Phase 0
Trade Names
Molecular Formula C24H26N2O6

Additional synonyms for CHEMBL1414320 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28) ...
Download InChI
Standard InChI Key ONWXNHPOAGOMTG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1414320

Molecule Features

CHEMBL1414320 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ArthralgiaD018771HP:0002829arthralgia0ATC
MyalgiaD063806HP:0003326Myalgia0ATC

Clinical Data

ClinicalTrials.gov SUXIBUZONE
The Cochrane Collaboration SUXIBUZONE

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 CHEMBL1414320. 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
CHEMBL299 Protein kinase C alpha Homo sapiens 0.998
CHEMBL5514 Huntingtin Homo sapiens 0.746
CHEMBL3691 Autotaxin Homo sapiens 0.703
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.562
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.550
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.501
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.497
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.319
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.264
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.215
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL299 Protein kinase C alpha Homo sapiens 0.923
CHEMBL3691 Autotaxin Homo sapiens 0.906
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.697
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.693
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.633
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.522
CHEMBL4071 Cathepsin G Homo sapiens 0.304
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.290
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
438.5 438.1791 3.57 10 104.22 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.33 - 3.14 .15 2 32 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL1414320. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M02 - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02A - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02AA - Antiinflammatory preparations, non-steroids for topical use
M02AA22 - suxibuzone

ChemSpider ChemSpider:ONWXNHPOAGOMTG-UHFFFAOYSA-N
PubChem SID: 11112710 SID: 124882557 SID: 144204166 SID: 144209550 SID: 144213095 SID: 170465972 SID: 56463081
Wikipedia Suxibuzone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1414320



ACToR 27470-51-5
ChEBI 32173
DrugCentral 2547
eMolecules 594391
EPA CompTox Dashboard DTXSID6021296
FDA SRS 86TDZ5WP2B
Human Metabolome Database HMDB0042019
IBM Patent System 40F6CA0D3ABEACF6372108BF019B8024
LINCS LSM-5851
Mcule MCULE-6012520847
MolPort MolPort-003-666-374
Nikkaji J10.731J
PharmGKB PA166049191
PubChem 5362
PubChem: Thomson Pharma 14783538
SureChEMBL SCHEMBL25810
ZINC ZINC000003875039

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