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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94394
CHEMBL94394
Compound Name BUFEXAMAC
ChEMBL Synonyms BUTOXYPHENYLACETHYDROXAMIC ACID | DURADERMAL | BUFEXAMAC | CP 1044 J3 | PARADERM | ANDERM | PARFENAC
Max Phase 4 (Approved)
Trade Names ANDERM | PARADERM | PARFENAC | DURADERMAL
Molecular Formula C12H17NO3

Additional synonyms for CHEMBL94394 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOc1ccc(CC(=O)NO)cc1
Standard InChI InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-1 ...
Download InChI
Standard InChI Key MXJWRABVEGLYDG-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


CHEMBL94394

Molecule Features

CHEMBL94394 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MyalgiaD063806HP:0003326Myalgia4ATC
ArthralgiaD018771HP:0002829arthralgia4ATC
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC

Clinical Data

ClinicalTrials.gov BUFEXAMAC
The Cochrane Collaboration BUFEXAMAC

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 CHEMBL94394. 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
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 0.999
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.996
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.995
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.995
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.959
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.937
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.816
CHEMBL287 Sigma opioid receptor Homo sapiens 0.809
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.796
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.705
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.699
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.656
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.374



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 1.000
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL3706 ADAM17 Homo sapiens 0.997
CHEMBL3869 Matrix metalloproteinase 14 Homo sapiens 0.995
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.995
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.990
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.989
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.989
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.988
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.987
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.961
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.940
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 0.878
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.770
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.633

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.3 223.1208 1.91 6 58.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 - 2.57 2.56 1 16 0.44

Structural Alerts

There are 6 structural alerts for CHEMBL94394. 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
M01AB - Acetic acid derivatives and related substances
M01AB17 - bufexamac

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
M02AA09 - bufexamac

ChemSpider ChemSpider:MXJWRABVEGLYDG-UHFFFAOYSA-N
PubChem SID: 11112517 SID: 124882428 SID: 124882430 SID: 144204073 SID: 170465813 SID: 26746938 SID: 56422414 SID: 855633

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94394



ACToR 2438-72-4
BindingDB 50015144
ChEBI 31317
DrugBank DB13346
DrugCentral 3047
eMolecules 534866
EPA CompTox Dashboard DTXSID7045368
FDA SRS 4T3C38J78L
Guide to Pharmacology 7498
IBM Patent System F51662D81DC209A505F1702B6C3ACEED
LINCS LSM-5494
Mcule MCULE-8477153639
MolPort MolPort-001-846-212
Nikkaji J3.390A
PDBe A4Z
PubChem 2466
PubChem: Thomson Pharma 14822760
Selleck bufexamac
SureChEMBL SCHEMBL25215
ZINC ZINC000003871797

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