Detailed information for compound 1542260

Basic information

Technical information
  • TDR Targets ID: 1542260
  • Name: [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-ni trophenyl)sulfanylacetate
  • MW: 338.336 | Formula: C14H14N2O6S
  • H donors: 0 H acceptors: 5 LogP: 1.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1ccc(cc1)[N+](=O)[O-])OCC(=O)N1CCCC1=O
  • InChi: 1S/C14H14N2O6S/c17-12-2-1-7-15(12)13(18)8-22-14(19)9-23-11-5-3-10(4-6-11)16(20)21/h3-6H,1-2,7-9H2
  • InChiKey: VKFLWKDMHCDJHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-nitrophenyl)thio]acetic acid [2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl] ester
  • 2-[(4-nitrophenyl)thio]acetic acid [2-keto-2-(2-ketopyrrolidin-1-yl)ethyl] ester
  • [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-nitrophenyl)sulfanylethanoate
  • ZINC04219359

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major aldo-keto reductase-like protein 0.0105 0.2884 1
Schistosoma mansoni hypothetical protein 0.0107 0.2953 0.2953
Schistosoma mansoni aldo-keto reductase 0.0105 0.2884 0.2884
Mycobacterium ulcerans oxidoreductase 0.0105 0.2884 1
Brugia malayi Carboxylesterase family protein 0.0057 0.1421 0.1421
Onchocerca volvulus 0.0057 0.1421 0.4927
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0105 0.2884 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0057 0.1421 0.3579
Schistosoma mansoni gliotactin 0.0057 0.1421 0.1421
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Loa Loa (eye worm) oxidoreductase 0.0105 0.2884 0.2884
Echinococcus granulosus aldehyde reductase 0.0075 0.1955 0.1955
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.2884 0.2884
Trypanosoma cruzi aldo/keto reductase, putative 0.0105 0.2884 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.003 0.0606 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0057 0.1421 0.1421
Entamoeba histolytica aldose reductase, putative 0.0105 0.2884 1
Brugia malayi hypothetical protein 0.0057 0.1421 0.1421
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Echinococcus multilocularis aldo keto reductase 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Brugia malayi Choline/ethanolamine kinase family protein 0.0019 0.0257 0.0257
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0338 1 1
Schistosoma mansoni potassium channel beta 0.003 0.0606 0.0606
Echinococcus granulosus BC026374 protein S09 family 0.0057 0.1421 0.1421
Echinococcus multilocularis voltage gated potassium channel subunit 0.003 0.0606 0.0606
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Loa Loa (eye worm) oxidoreductase 0.0105 0.2884 0.2884
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Loa Loa (eye worm) hypothetical protein 0.0105 0.2884 0.2884
Schistosoma mansoni aldo-keto reductase 0.0105 0.2884 0.2884
Toxoplasma gondii aldo-keto reductase 0.003 0.0606 0.1326
Loa Loa (eye worm) oxidoreductase 0.0105 0.2884 0.2884
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0057 0.1421 0.1421
Echinococcus granulosus voltage gated potassium channel subunit 0.003 0.0606 0.0606
Brugia malayi Carboxylesterase family protein 0.0057 0.1421 0.1421
Loa Loa (eye worm) carboxylesterase 0.0057 0.1421 0.1421
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Toxoplasma gondii aldose reductase, putative 0.0105 0.2884 1
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.003 0.0606 0.1326
Loa Loa (eye worm) carboxylesterase 0.0057 0.1421 0.1421
Echinococcus granulosus hypothetical protein 0.0105 0.2884 0.2884
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.2884 1
Plasmodium falciparum aldehyde reductase, putative 0.003 0.0606 1
Trypanosoma brucei aldo-keto reductase, putative 0.0105 0.2884 0.9705
Loa Loa (eye worm) hypothetical protein 0.0338 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Giardia lamblia Aldose reductase 0.0105 0.2884 0.5
Onchocerca volvulus 0.0057 0.1421 0.4927
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.003 0.0606 0.0606
Onchocerca volvulus 0.0057 0.1421 0.4927
Mycobacterium ulcerans carboxylesterase, LipT 0.0057 0.1421 0.3579
Echinococcus granulosus carboxylesterase 5A 0.0338 1 1
Echinococcus granulosus acetylcholinesterase 0.0338 1 1
Trypanosoma cruzi aldo-keto reductase 0.0105 0.2884 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Echinococcus granulosus choline:ethanolamine kinase 0.0019 0.0257 0.0257
Onchocerca volvulus 0.0057 0.1421 0.4927
Onchocerca volvulus 0.0057 0.1421 0.4927
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.1421 0.1421
Mycobacterium tuberculosis Probable oxidoreductase 0.0105 0.2884 1
Onchocerca volvulus 0.003 0.0606 0.21
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.1421 0.1421
Onchocerca volvulus 0.0105 0.2884 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0105 0.2884 1
Loa Loa (eye worm) carboxylesterase 0.0338 1 1
Echinococcus multilocularis aldehyde reductase 0.0075 0.1955 0.1955
Onchocerca volvulus 0.0105 0.2884 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0057 0.1421 0.1421
Plasmodium falciparum aldo-keto reductase, putative 0.003 0.0606 1
Echinococcus multilocularis carboxylesterase 5A 0.0338 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.2884 1
Brugia malayi NADH-dependent xylose reductase 0.003 0.0606 0.0606
Echinococcus multilocularis choline:ethanolamine kinase 0.0019 0.0257 0.0257
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Onchocerca volvulus 0.0105 0.2884 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.1955 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Giardia lamblia Aldose reductase 0.0105 0.2884 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0.1421 0.3579
Trypanosoma brucei RNA helicase, putative 0.0107 0.2953 1
Onchocerca volvulus 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.2884 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0057 0.1421 0.1421
Echinococcus granulosus neuroligin 0.0057 0.1421 0.1421
Schistosoma mansoni BC026374 protein (S09 family) 0.0057 0.1421 0.1421
Echinococcus granulosus aldo keto reductase 0.0105 0.2884 0.2884
Echinococcus multilocularis acetylcholinesterase 0.0338 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Echinococcus granulosus acetylcholinesterase 0.0338 1 1
Echinococcus granulosus aldo keto reductase 0.0105 0.2884 0.2884
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Schistosoma mansoni acetylcholinesterase 0.0057 0.1421 0.1421
Onchocerca volvulus 0.0105 0.2884 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0057 0.1421 0.1421
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.2884 0.2884
Loa Loa (eye worm) acetylcholinesterase 1 0.0338 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.003 0.0606 0.0606
Leishmania major prostaglandin f synthase, putative 0.0105 0.2884 1
Entamoeba histolytica aldose reductase, putative 0.0105 0.2884 1
Echinococcus granulosus para nitrobenzyl esterase 0.0057 0.1421 0.1421
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Entamoeba histolytica aldose reductase, putative 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase 0.0105 0.2884 0.2884
Echinococcus granulosus aldo keto reductase family 1, member B4 0.003 0.0606 0.0606
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.2884 0.2884
Mycobacterium tuberculosis Carboxylesterase LipT 0.0057 0.1421 0.3579
Schistosoma mansoni pol-related 0.0105 0.2884 0.2884
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Loa Loa (eye worm) hypothetical protein 0.0338 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0057 0.1421 0.1421
Loa Loa (eye worm) oxidoreductase 0.0105 0.2884 0.2884
Brugia malayi Carboxylesterase family protein 0.0057 0.1421 0.1421
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.2884 0.2884
Loa Loa (eye worm) hypothetical protein 0.0057 0.1421 0.1421
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.2884 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0019 0.0257 0.0257
Echinococcus multilocularis neuroligin 0.0057 0.1421 0.1421
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Onchocerca volvulus 0.0105 0.2884 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase 0.0105 0.2884 0.2884
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0057 0.1421 0.3579
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.2884 0.2884
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Trichomonas vaginalis spcc417.12 protein, putative 0.0057 0.1421 0.3579
Plasmodium vivax aldehyde reductase, putative 0.003 0.0606 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.003 0.0606 0.1326
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Brugia malayi Carboxylesterase family protein 0.0338 1 1
Loa Loa (eye worm) oxidoreductase 0.0105 0.2884 0.2884
Trypanosoma brucei prostaglandin f synthase 0.0105 0.2884 0.9705
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Echinococcus multilocularis acetylcholinesterase 0.0338 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.2884 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.2884 0.2884
Brugia malayi Carboxylesterase family protein 0.0057 0.1421 0.1421
Echinococcus multilocularis aldo keto reductase 0.0105 0.2884 0.2884

Activities

Activity type Activity value Assay description Source 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

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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