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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104325
CHEMBL2104325
Compound Name ISOBROMINDIONE
ChEMBL Synonyms ISOBROMINDIONE
Max Phase 0
Trade Names
Molecular Formula C15H9BrO2

Additional synonyms for CHEMBL2104325 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc2C(=O)C(C(=O)c2c1)c3ccccc3
Standard InChI InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9 ...
Download InChI
Standard InChI Key QFLZIWVSQDZLNW-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104325

Molecule Features

CHEMBL2104325 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GoutD006073EFO:0004274gout0ATC

Clinical Data

ClinicalTrials.gov ISOBROMINDIONE
The Cochrane Collaboration ISOBROMINDIONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104325. 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
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.737
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.579
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.501
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.286

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.698
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.563
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.547
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.308

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.1 299.9786 3.61 1 34.14 NEUTRAL


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
7.09 - 3.92 3.45 2 18 0.75

Structural Alerts

There are 6 structural alerts for CHEMBL2104325. 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
M04AB04 - isobromindione

ChemSpider ChemSpider:QFLZIWVSQDZLNW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104325



ACToR 1470-35-5
ChEBI 135275
DrugCentral 1488
IBM Patent System AB66B92C008B66125C516C89012BD686
Nikkaji J22.751J
PubChem 68953
PubChem: Thomson Pharma 163553735

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