ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103765
CHEMBL2103765
Compound Name BROMOPHENOL BLUE
ChEMBL Synonyms BROMOPHENOL BLUE
Max Phase 0
Trade Names
Molecular Formula C19H10Br4O5S

Additional synonyms for CHEMBL2103765 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4
Standard InChI InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14 ...
Download InChI
Standard InChI Key UDSAIICHUKSCKT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103765

Molecule Features

CHEMBL2103765 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 BROMOPHENOL BLUE
The Cochrane Collaboration BROMOPHENOL BLUE

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 CHEMBL2103765. 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
CHEMBL5375 Hepatitis C virus NS5B RNA-dependent RNA polymerase Hepatitis C virus 0.503

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5905 Aldo-keto reductase family 1 member C1 Homo sapiens 0.459
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.433

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
670 665.6982 6.16 2 83.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 5 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.12 - 9.17 5.04 3 29 0.32

Structural Alerts

There are 16 structural alerts for CHEMBL2103765. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UDSAIICHUKSCKT-UHFFFAOYSA-N
PubChem SID: 144212397

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103765



ACToR 115-39-9
BindingDB 85044
Brenda 5945
ChEBI 59424
eMolecules 478965
EPA CompTox Dashboard DTXSID6041682
FDA SRS 0R2969YC90
IBM Patent System 76FD5E51DB1461B179C75E17621E0CD5
Mcule MCULE-6155731861
MolPort MolPort-001-639-075
Nikkaji J2.898C J39.162J
PubChem 8272
PubChem: Thomson Pharma 15483972
SureChEMBL SCHEMBL19631
ZINC ZINC000004215094

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