Detailed information for compound 437163

Basic information

Technical information
  • TDR Targets ID: 437163
  • Name: (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4 -oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3- phenylpropanoic acid
  • MW: 448.353 | Formula: C19H14BrNO3S2
  • H donors: 1 H acceptors: 3 LogP: 5.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H](N1C(=S)S/C(=C\c2ccc(cc2)Br)/C1=O)Cc1ccccc1
  • InChi: 1S/C19H14BrNO3S2/c20-14-8-6-13(7-9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)/b16-11-/t15-/m0/s1
  • InChiKey: NWNRPXAZPNUBGV-CNYBTUBUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(5Z)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic acid
  • (2S)-2-[(5Z)-5-[(4-bromophenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]-3-phenylpropanoic acid
  • (2S)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenyl-propanoic acid
  • (2S)-2-[(5Z)-5-(4-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]-3-phenyl-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens B-cell CLL/lymphoma 2 Starlite/ChEMBL References
Homo sapiens BCL2-associated agonist of cell death Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus granulosus EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans histidinol dehydrogenase 1.65 1 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.0404 1
Schistosoma mansoni lipoxygenase 0.025 0.0046 1
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 1.65 1 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.0404 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 69.1 uM Induction of cytochrome c release from mouse liver mitochondria ChEMBL. 18023349
Ki (binding) = 5.25 uM Inhibition of Bak peptide binding to human recombinant Bcl-Xl ChEMBL. 18023349
Ki (binding) = 5.25 uM Inhibition of Bak peptide binding to human recombinant Bcl-Xl ChEMBL. 18023349
Ki (binding) = 5.35 uM Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl-XL protein by fluorescence polarization assay ChEMBL. 17227711
Ki (binding) = 14.2 uM Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay ChEMBL. 17227711
Ki (binding) = 14.2 uM Inhibition of Bak peptide binding to human recombinant Bcl2 ChEMBL. 18023349
Ki (binding) = 14.2 uM Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay ChEMBL. 17227711
Ki (binding) = 14.2 uM Inhibition of Bak peptide binding to human recombinant Bcl2 ChEMBL. 18023349
Ki (binding) = 21.5 uM Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl-w protein by fluorescence polarization assay ChEMBL. 17227711
Ki (binding) = 21.5 uM Inhibition of Bak peptide binding to human recombinant Bcl-w ChEMBL. 18023349
Ki (binding) = 21.5 uM Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl-w protein by fluorescence polarization assay ChEMBL. 17227711
Ki (binding) = 21.5 uM Inhibition of Bak peptide binding to human recombinant Bcl-w ChEMBL. 18023349
Ratio Ki (binding) = 2.65 Selectivity for recombinant Bcl-XL protein over recombinant Bcl-2 protein ChEMBL. 17227711

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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