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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL413965
CHEMBL413965
Compound Name FELBINAC
ChEMBL Synonyms TARGET | TRAXAM | DOLINAC | FELBINAC | LJC 10,141 | FELBINAC ETHYL | NAPAGELN | FLEXFREE | CL 83,544
Max Phase 4 (Approved)
Trade Names DOLINAC | TRAXAM | FLEXFREE | NAPAGELN | TARGET
Molecular Formula C14H12O2

Additional synonyms for CHEMBL413965 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1ccc(cc1)c2ccccc2
Standard InChI InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5 ...
Download InChI
Standard InChI Key QRZAKQDHEVVFRX-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL413965

Molecule Features

CHEMBL413965 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
ArthralgiaD018771HP:0002829arthralgia4ATC
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Venous ThromboembolismD054556EFO:0004286venous thromboembolism3ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury1ClinicalTrials
Autistic DisorderD001321EFO:0003758autism2ClinicalTrials
MyalgiaD063806HP:0003326Myalgia4ATC
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials

Clinical Data

ClinicalTrials.gov FELBINAC
The Cochrane Collaboration FELBINAC

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 CHEMBL413965. 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
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.999
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.997
CHEMBL1944 Neprilysin Homo sapiens 0.990
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.987
CHEMBL2808 LXR-alpha Homo sapiens 0.985
CHEMBL4093 LXR-beta Homo sapiens 0.984
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.972
CHEMBL4270 Matrix metalloproteinase 10 Homo sapiens 0.928
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.924
CHEMBL3369 Neprilysin Rattus norvegicus 0.920
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.910
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.873
CHEMBL1293194 Carnitine O-palmitoyltransferase 1, liver isoform Homo sapiens 0.864
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.834
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.777
CHEMBL3858 Carnitine palmitoyltransferase 1A Rattus norvegicus 0.768
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.729
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.659
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.632



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.999
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.998
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.995
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.987
CHEMBL1944 Neprilysin Homo sapiens 0.966
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.965
CHEMBL2808 LXR-alpha Homo sapiens 0.957
CHEMBL4093 LXR-beta Homo sapiens 0.950
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.947
CHEMBL3819 Lysophosphatidic acid receptor Edg-2 Homo sapiens 0.922
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.916
CHEMBL4270 Matrix metalloproteinase 10 Homo sapiens 0.875
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.874
CHEMBL3369 Neprilysin Rattus norvegicus 0.851
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.824
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.808
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.800
CHEMBL1293194 Carnitine O-palmitoyltransferase 1, liver isoform Homo sapiens 0.795
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.711

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.3 212.0837 2.98 3 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 - 3.26 .24 2 16 0.85

Structural Alerts

There are no structural alerts for CHEMBL413965

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
M02AA08 - felbinac

ChemSpider ChemSpider:QRZAKQDHEVVFRX-UHFFFAOYSA-N
PubChem SID: 11112568 SID: 144204100 SID: 170465835 SID: 855761
Wikipedia Felbinac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL413965



ACToR 5728-52-9
BindingDB 223312
Brenda 54683
ChEBI 31597
ChemicalBook CB0186272
DrugBank DB07477
DrugCentral 1141
eMolecules 487487
EPA CompTox Dashboard DTXSID0045389
FDA SRS 94WNJ5U8L7
IBM Patent System A2CCEDC508308810B877AA6E32559953
LINCS LSM-5965
Mcule MCULE-4188902854
MolPort MolPort-001-768-584
Nikkaji J105.145H
PDBe BP4
PharmGKB PA166049177
PubChem 3332
PubChem: Drugs of the Future 12013864
PubChem: Thomson Pharma 15171954
SureChEMBL SCHEMBL26084
ZINC ZINC000000002318

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