ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL292707
CHEMBL292707
Compound Name IBUPROXAM
ChEMBL Synonyms IBUPROXAM
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL292707 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NO
Standard InChI InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-1 ...
Download InChI
Standard InChI Key BYPIURIATSUHDW-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL292707

Molecule Features

CHEMBL292707 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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
Rheumatic DiseasesD012216EFO:0005755rheumatic disease0ATC

Clinical Data

ClinicalTrials.gov IBUPROXAM
The Cochrane Collaboration IBUPROXAM

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 CHEMBL292707. 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
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.998
CHEMBL1907 Aminopeptidase N Homo sapiens 0.996
CHEMBL3898 Bone morphogenetic protein 1 Homo sapiens 0.994
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.991
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.984
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.982
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.978
CHEMBL1944 Neprilysin Homo sapiens 0.978
CHEMBL3706 ADAM17 Homo sapiens 0.938
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.840



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL1907 Aminopeptidase N Homo sapiens 1.000
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.999
CHEMBL3898 Bone morphogenetic protein 1 Homo sapiens 0.998
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 0.993
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.993
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.991
CHEMBL1944 Neprilysin Homo sapiens 0.982
CHEMBL3399910 Probable G-protein coupled receptor 88 Homo sapiens 0.978
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.966
CHEMBL4829 Acetyl-CoA carboxylase 2 Homo sapiens 0.966

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
221.3 221.1416 2.49 4 49.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.4 - 3.31 3.31 1 16 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL292707. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AE - Propionic acid derivatives
M01AE13 - ibuproxam

ChemSpider ChemSpider:BYPIURIATSUHDW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL292707



ACToR 73826-33-2
BindingDB 50012894
ChEBI 76160
DrugBank DB08955
DrugCentral 1411
eMolecules 36749002
IBM Patent System C0256CB0C8190E5526C9785854ED109F
Nikkaji J780.812G J10.884G J780.813E
PubChem 68704
PubChem: Drugs of the Future 22395231
PubChem: Thomson Pharma 14994208
SureChEMBL SCHEMBL24896

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