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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL574431
CHEMBL574431
Compound Name SULFOBROMOPHTHALEIN
ChEMBL Synonyms Sulfobromophthalein | Sodium Bromsulphalein | SULFOBROMOPHTHALEIN | Bromthalein | Hepatosulfalein | SULFOBROMOPHTHALEIN SODIUM | SULPHOBROMOPHTHALEIN | SULFOBROMPHTHALEIN SODIUM | Bromosulfalein
Max Phase 0
Trade Names
Molecular Formula C20H10Br4O10S2

Additional synonyms for CHEMBL574431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1S(=O)(=O)O)C2(OC(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4cc ...
Download SMILES
Standard InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20 ...
Download InChI
Standard InChI Key OHTXTCNTQJFRIG-UHFFFAOYSA-N

Sources

  • 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


CHEMBL574431

Molecule Features

CHEMBL574431 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SULFOBROMOPHTHALEIN
The Cochrane Collaboration SULFOBROMOPHTHALEIN

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 CHEMBL574431. 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
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.731

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6137 Thymidylate synthase Escherichia coli 0.996
CHEMBL2555 Thymidylate synthase Escherichia coli K-12 0.981
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.863

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
794 789.6449 5.67 4 192.25 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 2 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.14 - -.3 -4.84 3 36 0.11

Structural Alerts

There are 13 structural alerts for CHEMBL574431. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CE - Tests for liver functional capacity
V04CE02 - sulfobromophthalein

ChemSpider ChemSpider:OHTXTCNTQJFRIG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL574431



ACToR 297-83-6
BindingDB 50300126
ChEBI 63836
DrugCentral 2531
EPA CompTox Dashboard DTXSID4075378
FDA SRS 0C2P5QKL36
IBM Patent System 44A996125FBEAEDE8A9B56E57180B919
KEGG Ligand C11363
Mcule MCULE-3485571189
Nikkaji J107.144K
PubChem 5345
PubChem: Thomson Pharma 16262133
SureChEMBL SCHEMBL743910
ZINC ZINC000003831484

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