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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453904
CHEMBL453904
Compound Name BROMOSULFOPHTHALEIN
ChEMBL Synonyms Bromthalein | SULFOBROMOPHTHALEIN SODIUM | SULFOBROMPHTHALEIN SODIUM | Sodium Bromsulphalein | Bromosulfalein | Hepatosulfalein | Sulfobromophthalein | SULPHOBROMOPHTHALEIN
Max Phase 0
Trade Names
Molecular Formula C20H8Br4Na2O10S2

Additional synonyms for CHEMBL453904 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].Oc1ccc(cc1S(=O)(=O)[O-])C2(OC(=O)c3c(Br)c(Br)c(B ...
Download SMILES
Standard InChI InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)2 ...
Download InChI
Standard InChI Key GHAFORRTMVIXHS-UHFFFAOYSA-L

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL453904

Molecule Features

CHEMBL453904 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

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 CHEMBL453904. 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 CHEMBL453904. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHAFORRTMVIXHS-UHFFFAOYSA-L
PubChem SID: 144205181 SID: 170465816
Wikipedia Bromsulphthalein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453904



ACToR 71-67-0 51176-96-6
ChEBI 63827
eMolecules 1937464 712163
EPA CompTox Dashboard DTXSID9023621
Guide to Pharmacology 4505 4506
Nikkaji J1.424I
PubChem 102371197 6282 24802523
PubChem: Thomson Pharma 14791580
SureChEMBL SCHEMBL487073

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