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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1164729
CHEMBL1164729
Compound Name FEBUXOSTAT
ChEMBL Synonyms TMX-67 | FEBUXOSTAT | ADENURIC | ULORIC
Max Phase 4 (Approved)
Trade Names ADENURIC | ULORIC
Molecular Formula C16H16N2O3S

Additional synonyms for CHEMBL1164729 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O
Standard InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-1 ...
Download InChI
Standard InChI Key BQSJTQLCZDPROO-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • 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


CHEMBL1164729

Molecule Features

CHEMBL1164729 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:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Xanthine dehydrogenase inhibitor Xanthine dehydrogenase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GoutD006073EFO:0004274gout4ATC
ClinicalTrials
Kidney CalculiD007669EFO:0003845kidney stone2ClinicalTrials
Tumor Lysis SyndromeD015275EFO:1001479Tumor Lysis Syndrome3ClinicalTrials
Angina, StableD060050EFO:0003913angina pectoris2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ClinicalTrials
HyperuricemiaD0334614ClinicalTrials
DailyMed
DailyMed
HypertensionD006973EFO:0000537hypertension2ClinicalTrials

Clinical Data

ClinicalTrials.gov FEBUXOSTAT
The Cochrane Collaboration FEBUXOSTAT

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 CHEMBL1164729. 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
CHEMBL3649 Xanthine dehydrogenase Bos taurus 1.000
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.993
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.951
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.521
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.383

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3649 Xanthine dehydrogenase Bos taurus 1.000
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.940
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.904
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.861
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.662
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.340
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.315
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.290

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
316.4 316.0882 3.72 5 83.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.48 4 .85 2 22 0.91

Structural Alerts

There are no structural alerts for CHEMBL1164729

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AA - Preparations inhibiting uric acid production
M04AA03 - febuxostat

ChemSpider ChemSpider:BQSJTQLCZDPROO-UHFFFAOYSA-N
DailyMed febuxostat
PubChem SID: 124893781 SID: 144206555 SID: 170465220
Wikipedia Febuxostat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1164729



ACToR 144060-53-7
BindingDB 50320491
Brenda 92458
ChEBI 31596
ChemicalBook CB4841564
DrugBank DB04854
DrugCentral 1137
eMolecules 6719182
EPA CompTox Dashboard DTXSID8048650
FDA SRS 101V0R1N2E
Guide to Pharmacology 6817
IBM Patent System 4771BB30D202A0F6DC78FFF1522A6686
LINCS LSM-3064
Mcule MCULE-6974079178
MolPort MolPort-005-940-740
Nikkaji J551.973J
PDBe TEI
PubChem 134018
PubChem: Drugs of the Future 12014717
PubChem: Thomson Pharma 14899120
Selleck Febuxostat(Uloric)
SureChEMBL SCHEMBL249339
ZINC ZINC000000005423

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