Detailed information for compound 325716

Basic information

Technical information
  • TDR Targets ID: 325716
  • Name: 3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo- 2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
  • MW: 386.402 | Formula: C17H10N2O5S2
  • H donors: 1 H acceptors: 5 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1S/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N1c1cccc(c1)C(=O)O
  • InChi: 1S/C17H10N2O5S2/c20-15-14(8-10-4-6-12(7-5-10)19(23)24)26-17(25)18(15)13-3-1-2-11(9-13)16(21)22/h1-9H,(H,21,22)/b14-8-
  • InChiKey: UWFQYCKTRNOFEF-ZSOIEALJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(5Z)-5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
  • 3-[(5Z)-5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]benzoic acid
  • 3-[(5Z)-4-keto-5-(4-nitrobenzylidene)-2-thioxo-thiazolidin-3-yl]benzoic acid
  • 3-[5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
  • 3-[5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
  • 3-[5-[(4-nitrophenyl)methylene]-4-oxo-2-thioxo-3-thiazolidinyl]benzoic acid
  • 3-[4-keto-5-(4-nitrobenzylidene)-2-thioxo-thiazolidin-3-yl]benzoic acid
  • AF-399/07817025

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dual specificity phosphatase 22 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dual specificity protein phosphatase Get druggable targets OG5_131563 All targets in OG5_131563
Schistosoma japonicum IPR000340,Dual specificity protein phosphatase,domain-containing Get druggable targets OG5_131563 All targets in OG5_131563
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein Get druggable targets OG5_131563 All targets in OG5_131563
Schistosoma japonicum Dual specificity protein phosphatase 22-A, putative Get druggable targets OG5_131563 All targets in OG5_131563
Echinococcus multilocularis dual specificity protein phosphatase Get druggable targets OG5_131563 All targets in OG5_131563
Loa Loa (eye worm) dual specificity phosphatase Get druggable targets OG5_131563 All targets in OG5_131563
Giardia lamblia Dual specificity phosphatase, catalytic Get druggable targets OG5_131563 All targets in OG5_131563
Echinococcus granulosus dual specificity protein phosphatase Get druggable targets OG5_131563 All targets in OG5_131563
Onchocerca volvulus Get druggable targets OG5_131563 All targets in OG5_131563
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein dual specificity phosphatase 22 205 aa 175 aa 31.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Dual specificity phosphatase, catalytic 0.0198 0.5 0.5
Loa Loa (eye worm) dual specificity phosphatase 0.0198 0.5 0.5
Echinococcus multilocularis dual specificity protein phosphatase 0.0198 0.5 0.5
Onchocerca volvulus 0.0198 0.5 0.5
Echinococcus granulosus dual specificity protein phosphatase 0.0198 0.5 0.5
Schistosoma mansoni dual specificity protein phosphatase 0.0198 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.6 uM Inhibition of JNK-stimulating phosphatase-1 (JSP-1) ChEMBL. 15961311
IC50 (binding) = 2.6 uM Inhibition of JNK-stimulating phosphatase-1 (JSP-1) ChEMBL. 15961311
IC50 (binding) > 50 uM In vitro inhibitory concentration against VH1-related (VHR) phosphatase ChEMBL. 15961311
IC50 (binding) > 50 uM In vitro inhibitory concentration against VH1-related (VHR) phosphatase ChEMBL. 15961311

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

1 literature reference was collected for this gene.

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