Detailed information for compound 1181623

Basic information

Technical information
  • TDR Targets ID: 1181623
  • Name: 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl )benzoic acid
  • MW: 253.297 | Formula: C10H7NO3S2
  • H donors: 1 H acceptors: 3 LogP: 1.94 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CSC(=S)N1c1ccc(cc1)C(=O)O
  • InChi: 1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)
  • InChiKey: GYORTKHHBDTZHY-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(4-oxo-2-thioxo-thiazolidin-3-yl)benzoic acid
  • 4-(4-oxo-2-thioxo-3-thiazolidinyl)benzoic acid
  • 4-(4-keto-2-thioxo-thiazolidin-3-yl)benzoic acid
  • Oprea1_835241
  • AF-399/32479059
  • NSC32119
  • ST5051854
  • 4-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoic acid
  • MLS001178660
  • SMR000476056

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947

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
Onchocerca volvulus Matrix metalloproteinase homolog 0.0136 0.2416 0.2031
Brugia malayi Ets-domain containing protein 0.0087 0.0506 0.0506
Brugia malayi Ets-domain containing protein 0.0087 0.0506 0.0506
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0223 0.5842 0.5621
Loa Loa (eye worm) hypothetical protein 0.0075 0.0006 0.0006
Schistosoma mansoni ets-related 0.0265 0.7528 0.7403
Brugia malayi Matrixin family protein 0.0148 0.2899 0.2899
Brugia malayi Fli-1 protein 0.0265 0.7528 0.7528
Brugia malayi Hemopexin family protein 0.0087 0.0483 0.0483
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0223 0.5842 0.5621
Onchocerca volvulus Matrilysin homolog 0.0136 0.2416 0.2031
Loa Loa (eye worm) matrixin family protein 0.0136 0.2416 0.2416
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0506 0.0506
Brugia malayi MH2 domain containing protein 0.0235 0.6342 0.6342
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.6342 0.6342
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.6342 0.6342
Loa Loa (eye worm) matrixin family protein 0.0148 0.2899 0.2899
Loa Loa (eye worm) fli-1 protein 0.0265 0.7528 0.7528
Schistosoma mansoni gabp alpha 0.0087 0.0506 0.0024

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 143.2 uM Cytotoxicity against human MT2 cells after 4 days by XTT assay ChEMBL. 19053778
Potency (functional) 10 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 47.7548 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

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

No literature references available for this target.

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