Detailed information for compound 1292214

Basic information

Technical information
  • TDR Targets ID: 1292214
  • Name: 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy ]phenyl]methylidene]-4-oxo-2-sulfanylidene-1, 3-thiazolidin-3-yl]acetic acid
  • MW: 509.35 | Formula: C19H13BrN2O6S2
  • H donors: 1 H acceptors: 5 LogP: 4.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C(=S)S/C(=C/c2cc(Br)ccc2OCc2ccc(cc2)[N+](=O)[O-])/C1=O
  • InChi: 1S/C19H13BrN2O6S2/c20-13-3-6-15(28-10-11-1-4-14(5-2-11)22(26)27)12(7-13)8-16-18(25)21(9-17(23)24)19(29)30-16/h1-8H,9-10H2,(H,23,24)/b16-8+
  • InChiKey: KPYGWNZHKBWIBY-LZYBPNLTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
  • 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]acetic acid
  • 2-[(5E)-5-[5-bromo-2-(4-nitrobenzyl)oxy-benzylidene]-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid
  • 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid
  • STK089666

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Envelope glycoprotein gp160 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0663 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.102 0.1165
Entamoeba histolytica hypothetical protein 0.0043 0.1286 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0078 0.0607
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0111 0.0861
Schistosoma mansoni smad 0.001 0.0078 0.0607
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0111 0.0861
Echinococcus granulosus Aminotransferase class III 0.0026 0.0663 0.5154
Echinococcus granulosus Smad4 0.001 0.0078 0.0607
Schistosoma mansoni smad1 5 8 and 0.001 0.0078 0.0607
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.102 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8753 1
Echinococcus multilocularis Smad4 0.001 0.0078 0.0607
Loa Loa (eye worm) hypothetical protein 0.0011 0.0111 0.0126
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1286 1
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0663 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0111 0.0861
Echinococcus multilocularis smad 0.001 0.0078 0.0607
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0111 0.0861
Brugia malayi Smad1 0.001 0.0078 0.0089
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0078 0.0607
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0111 0.0126
Schistosoma mansoni dishevelled 0.0011 0.0111 0.0861
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0663 0.607
Schistosoma mansoni smad1 5 8 and 0.001 0.0078 0.0607
Schistosoma mansoni dishevelled 0.0011 0.0111 0.0861
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.102 0.7934
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0663 0.0757
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0663 0.5154
Loa Loa (eye worm) hypothetical protein 0.0218 0.7556 0.8633
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.6319 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0078 0.0089
Plasmodium vivax SET domain protein, putative 0.0036 0.102 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.6319 0.6319
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0078 0.0607
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.102 0.7934
Onchocerca volvulus 0.0011 0.0111 0.0111
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0111 0.0861
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0111 0.0861
Schistosoma mansoni dep domain containing protein 0.0011 0.0111 0.0861
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.102 0.7934
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0663 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4904 0.5602
Brugia malayi N-terminal motif family protein 0.0218 0.7556 0.8633
Entamoeba histolytica hypothetical protein 0.0043 0.1286 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0972 0.7563
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0078 0.0607
Loa Loa (eye worm) hypothetical protein 0.0036 0.102 0.1165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.102 0.7934
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0111 0.0861
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0111 0.0861
Brugia malayi MH1 domain containing protein 0.001 0.0078 0.0089
Brugia malayi MH1 domain containing protein 0.001 0.0078 0.0089
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0111 0.0126
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.102 0.7934
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0663 0.5154
Brugia malayi MH2 domain containing protein 0.001 0.0078 0.0089
Entamoeba histolytica hypothetical protein 0.0043 0.1286 1
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0663 0.5154
Brugia malayi MH2 domain containing protein 0.0144 0.4904 0.5602
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1286 1
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0111 0.0861
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0663 0.5154
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0111 0.0126
Brugia malayi hypothetical protein 0.0011 0.0111 0.0126
Schistosoma mansoni smad1 5 8 and 0.001 0.0078 0.0607
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0111 0.0126
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.7556 0.7556
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.6319 1
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0111 0.0861
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0111 0.0861
Entamoeba histolytica hypothetical protein 0.0043 0.1286 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.102 0.7934
Loa Loa (eye worm) hypothetical protein 0.0011 0.0111 0.0126
Brugia malayi hypothetical protein 0.0011 0.0111 0.0126
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.6319 1
Brugia malayi hypothetical protein 0.0043 0.1286 0.1469
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.6319 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.102 0.7934
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0111 0.0126
Brugia malayi Pre-SET motif family protein 0.0251 0.8753 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4904 0.5602
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0111 0.0111
Mycobacterium ulcerans hypothetical protein 0.0184 0.6319 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0111 0.0861
Echinococcus granulosus smad 0.001 0.0078 0.0607
Loa Loa (eye worm) Smad1 0.001 0.0078 0.0089
Loa Loa (eye worm) hypothetical protein 0.0011 0.0111 0.0126
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0111 0.0861
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0078 0.0607
Brugia malayi DIX domain containing protein 0.0011 0.0111 0.0126
Schistosoma mansoni Smad4 0.001 0.0078 0.0607
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0663 0.5154
Schistosoma mansoni hypothetical protein 0.0043 0.1286 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1286 1
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0078 0.0089
Onchocerca volvulus 0.0036 0.102 0.102
Brugia malayi MH2 domain containing protein 0.001 0.0078 0.0089

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 11.67 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 10.1 uM PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967] ChEMBL. No reference
IC50 (functional) 30.35 uM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 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
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) 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

No literature references available for this target.

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