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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1746
CHEMBL1746
Compound Name SODIUM PHENYLBUTYRATE
ChEMBL Synonyms SODIUM PHENYLBUTYRATE | AMMONAPS | BUPHENYL | AMBUTYRATE | PHEBURANE
Max Phase 4 (Approved)
Trade Names AMBUTYRATE | AMMONAPS | BUPHENYL | PHEBURANE | SODIUM PHENYLBUTYRATE
Molecular Formula C10H11NaO2

Additional synonyms for CHEMBL1746 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[O-]C(=O)CCCc1ccccc1
Standard InChI InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6 ...
Download InChI
Standard InChI Key VPZRWNZGLKXFOE-UHFFFAOYSA-M

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • 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


CHEMBL1746

Molecule Features

CHEMBL1746 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:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Glutamine sequestering agent Glutamine FDA PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cystic FibrosisD003550Orphanet:586Cystic fibrosis1ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
TuberculosisD014376Orphanet:3389Tuberculosis2ClinicalTrials
Tuberculosis, PulmonaryD014397EFO:1000049pulmonary tuberculosis2ClinicalTrials
Machado-Joseph DiseaseD017827Orphanet:98757Spinocerebellar ataxia type 32ClinicalTrials
Argininosuccinic AciduriaD056807Orphanet:23Argininosuccinic aciduria2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma1ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis1ClinicalTrials
Huntington DiseaseD006816Orphanet:399Huntington disease2ClinicalTrials

Clinical Data

ClinicalTrials.gov SODIUM PHENYLBUTYRATE
The Cochrane Collaboration SODIUM PHENYLBUTYRATE

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 CHEMBL1746. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL4330 Cysteinyl leukotriene receptor 2 Homo sapiens 1.000
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.999
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.999
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 0.999
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.998
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.998
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.997
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.996
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 0.995
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.990
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.989
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.988
CHEMBL2461 Prolyl endopeptidase Sus scrofa 0.988
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.986
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.980



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 1.000
CHEMBL4330 Cysteinyl leukotriene receptor 2 Homo sapiens 1.000
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 1.000
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 1.000
CHEMBL4336 Prostanoid EP3 receptor Mus musculus 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 1.000
CHEMBL1798 Cysteinyl leukotriene receptor 1 Homo sapiens 0.999
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.999
CHEMBL4422 Free fatty acid receptor 1 Homo sapiens 0.999
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.999
CHEMBL2274 Sphingosine 1-phosphate receptor Edg-8 Homo sapiens 0.998
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.998
CHEMBL4086 Prostanoid EP4 receptor Rattus norvegicus 0.998
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.996
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.994
CHEMBL2265 Acyl coenzyme A:cholesterol acyltransferase Homo sapiens 0.993
CHEMBL5645 Cysteinyl leukotriene receptor 1 Cavia porcellus 0.991
CHEMBL2461 Prolyl endopeptidase Sus scrofa 0.991
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.989

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
164.2 164.0837 2.09 4 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
4.76 - 2.31 -.3 1 12 0.74

Structural Alerts

There are no structural alerts for CHEMBL1746

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX03 - sodium phenylbutyrate

ChemSpider ChemSpider:VPZRWNZGLKXFOE-UHFFFAOYSA-M
DailyMed sodium phenylbutyrate
PubChem SID: 170465108 SID: 507865
Wikipedia Sodium_phenylbutyrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1746



ACToR 1716-12-7
Atlas sodium phenylbutyrate
Brenda 83738
ChEBI 75316
eMolecules 1989007 1935636
EPA CompTox Dashboard DTXSID7040948
FDA SRS NT6K61736T
MolPort MolPort-003-986-518
Nikkaji J783.828J
PharmGKB PA166114316
PubChem 5258
PubChem: Drugs of the Future 12014956
PubChem: Thomson Pharma 15195254
Selleck sodium-phenylbutyrate
SureChEMBL SCHEMBL125792

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