Detailed information for compound 502147

Basic information

Technical information
  • TDR Targets ID: 502147
  • Name: 3-[(5E)-4-oxo-5-(pyridin-1-ium-4-ylmethyliden e)-2-sulfanylidene-1,3-thiazolidin-3-yl]propa noate
  • MW: 294.349 | Formula: C12H10N2O3S2
  • H donors: 1 H acceptors: 4 LogP: 1.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCN1C(=S)S/C(=C/c2ccncc2)/C1=O
  • InChi: 1S/C12H10N2O3S2/c15-10(16)3-6-14-11(17)9(19-12(14)18)7-8-1-4-13-5-2-8/h1-2,4-5,7H,3,6H2,(H,15,16)/b9-7+
  • InChiKey: UBLZDBJNBXCPKR-VQHVLOKHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(5E)-4-oxo-5-(pyridin-1-ium-4-ylmethylene)-2-thioxo-thiazolidin-3-yl]propanoate
  • 3-[(5E)-4-oxo-5-(4-pyridin-1-iumylmethylene)-2-thioxo-3-thiazolidinyl]propanoate
  • 3-[(5E)-4-keto-5-(pyridin-1-ium-4-ylmethylene)-2-thioxo-thiazolidin-3-yl]propionate
  • 3-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
  • 3-[(5E)-4-oxo-5-(4-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]propanoic acid
  • 3-[(5E)-4-oxo-5-(4-pyridylmethylene)-2-thioxo-3-thiazolidinyl]propanoic acid
  • 3-[(5E)-4-keto-5-(4-pyridylmethylene)-2-thioxo-thiazolidin-3-yl]propionic acid
  • BAS 03752723
  • MLS000714788
  • SMR000274767
  • STOCK2S-65086
  • 3-(4-Oxo-5-pyridin-4-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.3574 0.3495
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Brugia malayi jmjC domain containing protein 0.0071 0.3574 0.1703
Schistosoma mansoni flap endonuclease-1 0.0076 0.397 0.4545
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0077 0.405 0.4756
Loa Loa (eye worm) flap endonuclease-1 0.0088 0.5008 0.3554
Loa Loa (eye worm) hypothetical protein 0.0077 0.405 0.2317
Plasmodium vivax flap endonuclease 1, putative 0.0088 0.5008 1
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0088 0.5008 1
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0077 0.405 0.8087
Brugia malayi XPG N-terminal domain containing protein 0.0063 0.2892 0.0822
Plasmodium falciparum DNA repair protein RAD2, putative 0.0077 0.405 0.8087
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0077 0.405 0.4756
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.3574 0.3495
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0088 0.5008 1
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.6028 1
Echinococcus granulosus flap endonuclease 1 0.0088 0.5008 0.7294
Plasmodium falciparum flap endonuclease 1 0.0088 0.5008 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Echinococcus multilocularis flap endonuclease 1 0.0088 0.5008 0.7294
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.3574 0.1703
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0088 0.5008 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.6028 0.4872
Giardia lamblia Flap structure-specific endonuclease 0.0088 0.5008 0.5
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0088 0.5008 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.6028 1
Echinococcus granulosus DNA repair protein complementing XP G cells 0.0077 0.405 0.4756
Brugia malayi jmjC domain containing protein 0.0071 0.3574 0.1703
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Plasmodium vivax DNA repair protein RAD2, putative 0.0077 0.405 0.8087
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.3574 0.3495
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Entamoeba histolytica DNA-repair protein, putative 0.0077 0.405 0.8087
Loa Loa (eye worm) hypothetical protein 0.01 0.6028 0.4872
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.3574 0.3495
Trichomonas vaginalis flap endonuclease-1, putative 0.0088 0.5008 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.3574 0.3495
Entamoeba histolytica Flap nuclease, putative 0.0088 0.5008 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.3574 0.3495
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.3574 0.3495
Brugia malayi Flap endonuclease-1 0.0088 0.5008 0.3554
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.6028 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay ChEMBL. 18193825
Activity (functional) 0 Agonist activity at FFAR1 (unknown origin) expressed in HEK-EM293 cells assessed as calcium influx by FLIPR assay ChEMBL. 18193825
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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