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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL388590
CHEMBL388590
Compound Name BENZBROMARONE
ChEMBL Synonyms BENZBROMARON | MJ 10061 | L-2214 | BENZBROMARONE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C17H12Br2O3

Additional synonyms for CHEMBL388590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
Standard InChI InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20 ...
Download InChI
Standard InChI Key WHQCHUCQKNIQEC-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • 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


CHEMBL388590

Molecule Features

CHEMBL388590 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
FAMILIAL PRIMARY PULMONARY HYPERTENSIOND065627Orphanet:275766IDIOPATHIC PULMONARY ARTERIAL HYPERTENSION2ClinicalTrials
GOUTD006073EFO:0004274GOUT4ATC

Clinical Data

ClinicalTrials.gov BENZBROMARONE
The Cochrane Collaboration BENZBROMARONE

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 CHEMBL388590. 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
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.993
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.353
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.306
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.277
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.273
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.266



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.999
CHEMBL6120 Solute carrier family 22 member 12 Homo sapiens 0.776
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.702
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.519
CHEMBL2366 Trypsin Sus scrofa 0.508
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.502
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.490
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.445
CHEMBL5905 Aldo-keto reductase family 1 member C1 Homo sapiens 0.386

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
424.1 421.9153 5.6 3 50.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 - 6.65 4.05 3 22 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL388590. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AB - Preparations increasing uric acid excretion
M04AB03 - benzbromarone

ChemSpider ChemSpider:WHQCHUCQKNIQEC-UHFFFAOYSA-N
PubChem SID: 11110651 SID: 122758 SID: 144203592 SID: 170465792 SID: 24424558 SID: 26664708 SID: 4253342 SID: 50103990 SID: 56422114 SID: 855676
Wikipedia Benzbromarone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL388590



ACToR 3562-84-3
Atlas benzbromarone
BindingDB 50158460
ChEBI 3023
DrugBank DB12319
DrugCentral 318
eMolecules 535243
EPA CompTox Dashboard DTXSID4022652
FDA SRS 4POG0RL69O
Human Metabolome Database HMDB0041834
IBM Patent System A2097E1A51899EB9F00BDB623364E9AA
LINCS LSM-2239
Mcule MCULE-5907152599
MolPort MolPort-002-622-240
NIH Clinical Collection SAM001246877
Nikkaji J3.404E
PubChem 2333
PubChem: Thomson Pharma 15329540
SureChEMBL SCHEMBL48993
ZINC ZINC000000608205

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