FEBUXOSTAT
ID: CHEMBL1164729
Name: FEBUXOSTAT
Max Phase:
Approved
Learn more
First Approval: 2009
Molecular Formula: C16H16N2O3S
Molecular Weight: 316.38
Molecule Type: Small molecule
Synonyms and Trade Names:
FEBUXOSTAT
NSC-758874
TMX-67
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
PubChem BioAssays
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
AstraZeneca DMPK/physicochemical
FDA Orange Book Drugs
British National Formulary (BNF)
Clinical Candidate Compounds
Fraunhofer Institute HDAC6 screening
European Medicines Agency (EMA)
EMBL Heidelberg Gut Microbiome–host Interactions
Alternative forms of compound CHEMBL1164729
5
Showing 1-5
out of 10 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Hyperuricemia
|
hyperuricemia
| 4 | |||
| 2. |
Arthritis, Gouty
|
gout
| 4 | |||
| 3. |
Gout
|
gout
| 4 | |||
| 4. |
Cardiovascular Diseases
|
cardiovascular disease
| 3 | |||
| 5. |
Tumor Lysis Syndrome
|
Tumor Lysis Syndrome
| 3 |
Showing 1-5
out of 10 records
5
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out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Xanthine dehydrogenase inhibitor
|
INHIBITOR
|
Xanthine dehydrogenase
|
SINGLE PROTEIN
|
Homo sapiens
|
---
|
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out of 1 records
5
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| # | Warning Type | Warning Class | EFO ID for Warning Class | Description | EFO ID | EFO Term | Country/Year | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Black Box Warning
|
cardiotoxicity
|
---
|
---
|
---
| United States |
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Bioactivity Summary
Total
221
Biotransformation
AC50
IC50
Activity
Inhibition
Ki
Potency
Ac50
CL
FC
T1/2
AUC
Kd
PPB
Ratio
Cmax
Cp
Css
DILI_Concern
DILI_severity_class
Other
Assay Summary
Total
215
A - ADME
B - Binding
F - Functional
T - Toxicity
P - Physicochemical
Target Summary
Total
53
Enzyme
Membrane receptor
N/A
Transporter
Transcription factor
Ion channel
Epigenetic regulator
Histogram Settings
Total
46
Journal:
Eur J Med Chem
Bioorg Med Chem Lett
N/A
Bioorg Med Chem
J Nat Prod
J Med Chem
Toxicol Sci
Drug Discov Today
Medchemcomm
Nature
Nat Commun
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with FEBUXOSTAT (CHEMBL1164729). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not FEBUXOSTAT (CHEMBL1164729) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
316.38
Molecular Weight (Monoisotopic):
316.0882
AlogP:
3.72
#Rotatable Bonds:
5
Polar Surface Area:
83.21
Molecular Species:
ACID
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.08
CX Basic pKa:
0.39
CX LogP:
3.52
CX LogD:
0.06
Aromatic Rings:
2
Heavy Atoms:
22
QED Weighted:
0.91
Np Likeness Score:
-1.73
UniChem Connectivity Layer Cross References for
CHEMBL1164729
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1164729 | ||||
| DB04854 | ||||
| TEI | ||||
| 6817 | ||||
| 12014717 |
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