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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL898
CHEMBL898
Compound Name DIFLUNISAL
ChEMBL Synonyms DOLOBID 500 | DIFLUNISAL | DOLOBID
Max Phase 4 (Approved)
Trade Names DOLOBID 500 | DOLOBID | DIFLUNISAL
Molecular Formula C13H8F2O3

Additional synonyms for CHEMBL898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(ccc1O)c2ccc(F)cc2F
Standard InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7) ...
Download InChI
Standard InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL898

Molecule Features

CHEMBL898 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase inhibitor Cyclooxygenase PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
FeverD005334HP:0001945fever4ATC
Amyloid Neuropathies, FamilialD028227Orphanet:85447Familial amyloid polyneuropathy2ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
PainD010146EFO:0003843pain4ATC

Clinical Data

ClinicalTrials.gov DIFLUNISAL
The Cochrane Collaboration DIFLUNISAL

Metabolites for CHEMBL898

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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 CHEMBL898. 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
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.999
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.821
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.762
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.572
CHEMBL1864 Thrombopoietin receptor Homo sapiens 0.326
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.275
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.243



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 0.999
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.999
CHEMBL4848 Eukaryotic translation initation factor Homo sapiens 0.997
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.968
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.799
CHEMBL3649 Xanthine dehydrogenase Bos taurus 0.701
CHEMBL3181 Estradiol 17-beta-dehydrogenase 1 Homo sapiens 0.608
CHEMBL2622 Aldose reductase Rattus norvegicus 0.600
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.492
CHEMBL1864 Thrombopoietin receptor Homo sapiens 0.442
CHEMBL4550 5-lipoxygenase activating protein Homo sapiens 0.338
CHEMBL3243 Leukocyte common antigen Homo sapiens 0.298
CHEMBL4081 Coagulation factor III Homo sapiens 0.293
CHEMBL2889 Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP Homo sapiens 0.265
CHEMBL5979 Alkaline phosphatase, tissue-nonspecific isozyme Homo sapiens 0.249
CHEMBL3166 Protein-tyrosine phosphatase 1C Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
250.2 250.0442 3.04 2 57.53 ACID


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
2.94 - 3.65 .51 2 18 0.86

Structural Alerts

There are no structural alerts for CHEMBL898

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BA - Salicylic acid and derivatives
N02BA11 - diflunisal

ChemSpider ChemSpider:HUPFGZXOMWLGNK-UHFFFAOYSA-N
DailyMed diflunisal
PubChem SID: 11112675 SID: 124882514 SID: 144204149 SID: 170464956 SID: 26746997 SID: 855794
Wikipedia Diflunisal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL898



ACToR 22494-42-4
BindingDB 50240510
Brenda 5759
ChEBI 39669
ChemicalBook CB9674965
DrugBank DB00861
DrugCentral 880
eMolecules 537237
EPA CompTox Dashboard DTXSID5022932
FDA SRS 7C546U4DEN
Guide to Pharmacology 7162
Human Metabolome Database HMDB0014999
IBM Patent System 6187B7B06AE432F1DF222E904E289B90
KEGG Ligand C01691
LINCS LSM-2490
Mcule MCULE-8281018918
MolPort MolPort-001-727-460
NIH Clinical Collection SAM002554896
Nikkaji J3.155K
PDBe 1FL
PharmGKB PA449313
PubChem 3059
PubChem: Drugs of the Future 12013398
PubChem: Thomson Pharma 15221177
SureChEMBL SCHEMBL4337
ZINC ZINC000000020243

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