Detailed information for compound 804748

Basic information

Technical information
  • TDR Targets ID: 804748
  • Name: 1-(4-fluorophenyl)-3-thiomorpholin-4-ylpyrrol idine-2,5-dione
  • MW: 294.345 | Formula: C14H15FN2O2S
  • H donors: 0 H acceptors: 2 LogP: 1.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1C(=O)CC(C1=O)N1CCSCC1
  • InChi: 1S/C14H15FN2O2S/c15-10-1-3-11(4-2-10)17-13(18)9-12(14(17)19)16-5-7-20-8-6-16/h1-4,12H,5-9H2
  • InChiKey: LLMKTDQDFYIJMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-3-thiomorpholino-pyrrolidine-2,5-dione
  • 1-(4-fluorophenyl)-3-thiomorpholinopyrrolidine-2,5-dione
  • 1-(4-fluorophenyl)-3-thiomorpholino-pyrrolidine-2,5-quinone
  • 1-(4-fluorophenyl)-3-thiomorpholin-4-yl-pyrrolidine-2,5-dione
  • CBMicro_025480
  • BIM-0025594.P001
  • A1438/0063787
  • AG-205/11298111
  • 1-(4-Fluoro-phenyl)-3-thiomorpholin-4-yl-pyrrolidine-2,5-dione
  • MLS001044458
  • SMR000424814

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans putative regulatory protein 0.0023 0.0374 0.5
Brugia malayi hypoxia-induced factor 1 0.0094 0.5962 0.5949
Echinococcus granulosus General substrate transporter 0.0049 0.2449 0.3408
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4569 0.4483
Echinococcus granulosus single minded 2 0.0023 0.0374 0.0323
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4569 0.4483
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4569 0.4483
Schistosoma mansoni aryl hydrocarbon receptor 0.003 0.099 0.0847
Brugia malayi Thioredoxin reductase 0.0046 0.2172 0.2065
Brugia malayi latrophilin 2 splice variant baaae 0.0043 0.1942 0.183
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0063 0.3481 0.3407
Schistosoma mansoni hypothetical protein 0.0106 0.6883 0.6834
Mycobacterium tuberculosis Probable reductase 0.0104 0.6725 0.8342
Loa Loa (eye worm) sugar transporter 0.0057 0.3076 0.2992
Loa Loa (eye worm) hypoxia-induced factor 1 0.0094 0.5962 0.5949
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.6725 0.8342
Brugia malayi TAR-binding protein 0.0076 0.4569 0.4522
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4569 0.4483
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.763 1
Brugia malayi glutathione reductase 0.0046 0.2172 0.2065
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.3076 1
Schistosoma mansoni hypothetical protein 0.0106 0.6883 0.6834
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.6725 0.8342
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0057 0.3076 0.434
Schistosoma mansoni single-minded 0.003 0.099 0.0847
Schistosoma mansoni glucose transport protein 0.0057 0.3076 0.2966
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.6725 0.8342
Brugia malayi RNA binding protein 0.0076 0.4569 0.4522
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Loa Loa (eye worm) hypothetical protein 0.0043 0.1942 0.183
Schistosoma mansoni glucose transport protein 0.0057 0.3076 0.2966
Trypanosoma brucei trypanothione reductase 0.0046 0.2172 1
Brugia malayi MH2 domain containing protein 0.0075 0.4441 0.4391
Loa Loa (eye worm) transcription factor SMAD2 0.0075 0.4441 0.4391
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.763 1
Plasmodium vivax hexose transporter 0.0057 0.3076 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.2172 0.2065
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0145 0.9916 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4569 0.4483
Entamoeba histolytica hypothetical protein 0.0023 0.0372 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.3481 0.3407
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0023 0.0372 0.0321
Toxoplasma gondii facilitative glucose transporter GT1 0.0057 0.3076 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.6725 0.8342
Schistosoma mansoni hypothetical protein 0.0043 0.1942 0.1814
Schistosoma mansoni hypothetical protein 0.0057 0.3076 0.2966
Entamoeba histolytica hypothetical protein 0.0023 0.0372 0.5
Brugia malayi Sugar transporter family protein 0.0057 0.3076 0.2992
Entamoeba histolytica hypothetical protein 0.0023 0.0372 0.5
Brugia malayi bHLH-PAS transcription factor 0.0023 0.0374 0.0223
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.2172 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.6579 0.6581
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Schistosoma mansoni glucose transport protein 0.0057 0.3076 0.2966
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Echinococcus granulosus tar DNA binding protein 0.0076 0.4569 0.656
Loa Loa (eye worm) glutathione reductase 0.0046 0.2172 0.2065
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.763 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0063 0.3481 0.3407
Brugia malayi follicle stimulating hormone receptor 0.0145 0.9916 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.6725 0.8342
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4569 0.4522
Brugia malayi PAS domain containing protein 0.003 0.099 0.0855
Loa Loa (eye worm) RNA binding protein 0.0076 0.4569 0.4522
Brugia malayi Calcitonin receptor-like protein seb-1 0.0063 0.3481 0.3407
Echinococcus multilocularis General substrate transporter 0.0049 0.2449 0.3408
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.763 1
Onchocerca volvulus 0.0023 0.0374 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0023 0.0372 0.022
Loa Loa (eye worm) MH2 domain-containing protein 0.0075 0.4441 0.4391
Plasmodium falciparum hexose transporter 0.0057 0.3076 1
Brugia malayi hypothetical protein 0.0023 0.0372 0.0221
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.2219 0.3067
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Echinococcus multilocularis transfer RNA-Lys 0.0023 0.0374 0.0323
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4569 0.4522
Echinococcus multilocularis geminin 0.0106 0.6883 1
Leishmania major trypanothione reductase 0.0046 0.2172 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.2219 0.3067
Entamoeba histolytica hypothetical protein 0.0023 0.0372 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4569 0.656
Brugia malayi hypothetical protein 0.0102 0.6579 0.6581
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0023 0.0372 0.0321
Echinococcus granulosus geminin 0.0106 0.6883 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4569 0.4522
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0057 0.3076 0.434
Schistosoma mansoni hypothetical protein 0.0023 0.0372 0.022

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 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) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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