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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1070
CHEMBL1070
Compound Name NABUMETONE
ChEMBL Synonyms RELIFEX | NABUMETONE | BRL 14777 | RELAFEN
Max Phase 4 (Approved)
Trade Names RELAFEN | RELIFEX | NABUMETONE
Molecular Formula C15H16O2

Additional synonyms for CHEMBL1070 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2cc(CCC(=O)C)ccc2c1
Standard InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(1 ...
Download InChI
Standard InChI Key BLXXJMDCKKHMKV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1070

Molecule Features

CHEMBL1070 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase-2 inhibitor Cyclooxygenase-2 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC

Clinical Data

ClinicalTrials.gov NABUMETONE
The Cochrane Collaboration NABUMETONE

Metabolites for CHEMBL1070

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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 CHEMBL1070. 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
CHEMBL1946 Melatonin receptor 1B Homo sapiens 0.998
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.996
CHEMBL1945 Melatonin receptor 1A Homo sapiens 0.996
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.994
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.706
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.682
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 0.641
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.542
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.398
CHEMBL3318 Tyrosinase Agaricus bisporus 0.329
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.285
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.275
CHEMBL2039 Monoamine oxidase B Homo sapiens 0.257
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.249
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.232
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.232
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.229
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.222
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.216
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1945 Melatonin receptor 1A Homo sapiens 0.992
CHEMBL1946 Melatonin receptor 1B Homo sapiens 0.990
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.990
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.985
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.975
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.678
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.572
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 0.522
CHEMBL3318 Tyrosinase Agaricus bisporus 0.518
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.444
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.383
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 0.346
CHEMBL2993 Monoamine oxidase B Rattus norvegicus 0.295
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.267
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.224

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
228.3 228.115 3.37 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.14 3.14 2 17 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL1070. 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
M01AX - Other antiinflammatory and antirheumatic agents, non-steroids
M01AX01 - nabumetone

ChemSpider ChemSpider:BLXXJMDCKKHMKV-UHFFFAOYSA-N
DailyMed nabumetone
PubChem SID: 11112767 SID: 124882597 SID: 144204198 SID: 170464970 SID: 26748824 SID: 8139968
Wikipedia Nabumetone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1070



ACToR 42924-53-8
BindingDB 40128
Brenda 18650 192934
ChEBI 7443
ChemicalBook CB2386779
DrugBank DB00461
DrugCentral 1863
eMolecules 592792
EPA CompTox Dashboard DTXSID4045472
FDA SRS LW0TIW155Z
Guide to Pharmacology 7245
Human Metabolome Database HMDB0014604
IBM Patent System 6D389BE05BD51416D8D5693A088F04C4
LINCS LSM-3453
MolPort MolPort-001-793-710
NIH Clinical Collection SAM002564225
Nikkaji J16.442I
PDBe NBO
PharmGKB PA450572
PubChem 4409
PubChem: Drugs of the Future 12012677
PubChem: Thomson Pharma 15196152
Selleck nabumetone
SureChEMBL SCHEMBL2256
ZINC ZINC000000020221

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