Detailed information for compound 1387654

Basic information

Technical information
  • TDR Targets ID: 1387654
  • Name: [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenz oate
  • MW: 440.534 | Formula: C19H24N2O6S2
  • H donors: 1 H acceptors: 5 LogP: 1.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCS(=O)(=O)C1)COC(=O)c1ccccc1SCC(=O)N1CCCC1
  • InChi: 1S/C19H24N2O6S2/c22-17(20-14-7-10-29(25,26)13-14)11-27-19(24)15-5-1-2-6-16(15)28-12-18(23)21-8-3-4-9-21/h1-2,5-6,14H,3-4,7-13H2,(H,20,22)
  • InChiKey: KYRMUCJGJYRINN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxo-ethyl] 2-(2-oxo-2-pyrrolidin-1-yl-ethyl)sulfanylbenzoate
  • 2-[(2-oxo-2-1-pyrrolidinylethyl)thio]benzoic acid [2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl] ester
  • 2-[(2-keto-2-pyrrolidin-1-yl-ethyl)thio]benzoic acid [2-[(1,1-diketothiolan-3-yl)amino]-2-keto-ethyl] ester
  • T5528446

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
Loa Loa (eye worm) hypothetical protein 0.0182 0.1679 0.1677
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0605 0.5708 0.5707
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0015 0.0012
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Brugia malayi hypothetical protein 0.0605 0.5708 0.5707
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0015 0.0327
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0028 0.0377
Loa Loa (eye worm) hypothetical protein 0.0605 0.5708 0.5707
Loa Loa (eye worm) hypothetical protein 0.0009 0.0028 0.0025
Loa Loa (eye worm) hypothetical protein 0.1055 1 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0082 0.1756
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0015 0.0327
Schistosoma mansoni hypothetical protein 0.0015 0.0081 0.173
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0028 0.0377
Brugia malayi beta-lactamase family protein 0.0043 0.0357 0.0354
Brugia malayi DIX domain containing protein 0.0009 0.0028 0.0025
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0015 0.019
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0078
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0015 0.019
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0015 0.019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0015 0.0012
Brugia malayi ecdysteroid receptor 0.0008 0.0015 0.0012
Onchocerca volvulus 0.1055 1 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0028 0.0377
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0028 0.0025
Brugia malayi nuclear receptor NHR-88 0.0008 0.0015 0.0012
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0015 0.0327
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.0654 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0015 0.019
Loa Loa (eye worm) hypothetical protein 0.045 0.4234 0.4232
Onchocerca volvulus 0.0043 0.0357 0.0354
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.1679 0.1677
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0028 0.0377
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0015 0.0081 0.1199
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0003 0.0064
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0357 0.0836
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0469 0.7148
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0015 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0015 0.0012
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0015 0.019
Loa Loa (eye worm) hypothetical protein 0.0015 0.0082 0.0079
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0357 1
Brugia malayi Death domain containing protein 0.0015 0.0081 0.0078
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Onchocerca volvulus 0.1055 1 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Echinococcus granulosus death domain containing protein 0.0015 0.0081 0.1199
Loa Loa (eye worm) hypothetical protein 0.0009 0.0028 0.0025
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0357 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0357 0.0354
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0028 0.0377
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0028 0.0025
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0015 0.0012
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0015 0.019
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0015 0.0327
Mycobacterium ulcerans beta-lactamase 0.0043 0.0357 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0015 0.0327
Onchocerca volvulus 0.0043 0.0357 0.0354
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.1055 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0015 0.0012
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0357 0.5
Brugia malayi nuclear hormone receptor 0.0008 0.0015 0.0012
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0015 0.019
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0015 0.019
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0015 0.0327
Onchocerca volvulus 0.0009 0.0028 0.0025
Onchocerca volvulus 0.045 0.4234 0.4232
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0015 0.0012
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0015 0.019
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0357 0.5427
Brugia malayi beta-lactamase 0.0043 0.0357 0.0354
Echinococcus granulosus Ankyrin 0.0015 0.0082 0.1217
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.0081 0.173
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.1055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0469 1
Onchocerca volvulus 0.0008 0.0015 0.0012
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0015 0.0012
Brugia malayi Immunoglobulin I-set domain containing protein 0.0015 0.0081 0.0078
Echinococcus multilocularis Ankyrin 0.0015 0.0082 0.1217
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0015 0.0012
Brugia malayi hypothetical protein 0.0009 0.0028 0.0025
Schistosoma mansoni dishevelled 0.0009 0.0028 0.0587
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0357 0.0836
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0028 0.0377
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0357 0.0354
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0015 0.0327
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0015 0.0012
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.0654 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.0081 0.1199
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0015 0.019
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0015 0.0012
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0028 0.0377
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0469 0.0466
Onchocerca volvulus 0.1055 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0357 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0469 0.0466
Brugia malayi N-terminal motif family protein 0.0182 0.1679 0.1677
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0028 0.0377
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0357 0.0354
Schistosoma mansoni dep domain containing protein 0.0009 0.0028 0.0587
Loa Loa (eye worm) hypothetical protein 0.045 0.4234 0.4232
Brugia malayi Uncoordinated protein 44 0.0015 0.0081 0.0078
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0357 0.0836
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0015 0.0012
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0028 0.0025
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0357 0.7608
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0015 0.0012
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0015 0.0327
Loa Loa (eye worm) hypothetical protein 0.0605 0.5708 0.5707
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0015 0.0327
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0015 0.0012
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0008 0.0015 0.0012
Loa Loa (eye worm) hypothetical protein 0.045 0.4234 0.4232
Loa Loa (eye worm) beta-lactamase 0.0043 0.0357 0.0354
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0015 0.0012
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0028 0.0377
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0357 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0028 0.0025
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0605 0.5708 0.5707
Loa Loa (eye worm) hypothetical protein 0.0009 0.0028 0.0025
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0028 0.0025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0469 1
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0006 0.0003 0.0064
Onchocerca volvulus 0.1055 1 1
Echinococcus granulosus netrin receptor unc 5 0.0015 0.0081 0.1199
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0015 0.0327
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0015 0.0012
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0015 0.0327
Leishmania major hypothetical protein, conserved 0.0043 0.0357 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0357 0.0836
Onchocerca volvulus Bile acid receptor homolog 0.0008 0.0015 0.0012
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0015 0.019
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0015 0.0327
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0469 1
Schistosoma mansoni ras GTP exchange factor 0.0006 0.0003 0.0064
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0015 0.019
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Mycobacterium ulcerans lipase LipD 0.0043 0.0357 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0357 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0015 0.0012
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.259 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0357 0.5427
Brugia malayi hypothetical protein 0.0605 0.5708 0.5707
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.1055 1 1
Brugia malayi hypothetical protein 0.045 0.4234 0.4232
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0015 0.0012
Schistosoma mansoni netrin receptor unc5 0.0015 0.0081 0.173
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0028 0.0587
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0015 0.0012
Onchocerca volvulus 0.1055 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Brugia malayi hypothetical protein 0.0009 0.0028 0.0025
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0028 0.0377
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0605 0.5708 0.5707
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0015 0.0012
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0015 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0469 0.7148
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0003 0.0064
Onchocerca volvulus 0.0605 0.5708 0.5707
Onchocerca volvulus 0.1055 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0015 0.019
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0015 0.0012
Onchocerca volvulus 0.1055 1 1
Onchocerca volvulus Netrin receptor homolog 0.0015 0.0081 0.0078
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0357 0.0836
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0469 0.7148
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0003 0.0064
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0015 0.019
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0028 0.0587
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0015 0.0012
Onchocerca volvulus 0.1055 1 1
Loa Loa (eye worm) hypothetical protein 0.0605 0.5708 0.5707
Brugia malayi Protein kinase domain containing protein 0.0015 0.0081 0.0078
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0605 0.5708 0.5707
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0028 0.0587
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0605 0.5708 0.5707
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Brugia malayi LBP/BPI 0.045 0.4234 0.4232
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Onchocerca volvulus 0.0043 0.0357 0.0354
Mycobacterium leprae Probable lipase LipE 0.0043 0.0357 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0357 0.7608
Loa Loa (eye worm) hypothetical protein 0.0605 0.5708 0.5707
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0028 0.0025
Loa Loa (eye worm) hypothetical protein 0.045 0.4234 0.4232
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0469 0.7148
Entamoeba histolytica hypothetical protein 0.0006 0.0003 0.5
Onchocerca volvulus 0.0605 0.5708 0.5707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0015 0.019
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0015 0.019
Onchocerca volvulus Protein ultraspiracle homolog 0.0008 0.0015 0.0012
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0003 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0015 0.0081 0.0078
Toxoplasma gondii ABC1 family protein 0.0043 0.0357 1
Trichomonas vaginalis esterase, putative 0.0043 0.0357 0.0836
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0015 0.0012
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.0081 0.1199
Loa Loa (eye worm) hypothetical protein 0.0605 0.5708 0.5707
Loa Loa (eye worm) hypothetical protein 0.0008 0.0015 0.0012
Brugia malayi steroid hormone receptor 0.0008 0.0015 0.0012
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0357 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0015 0.019
Trichomonas vaginalis conserved hypothetical protein 0.045 0.4234 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0015 0.019
Schistosoma mansoni coup transcription factor 0.0008 0.0015 0.0327
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0357 0.5
Schistosoma mansoni dishevelled 0.0009 0.0028 0.0587
Loa Loa (eye worm) hypothetical protein 0.0043 0.0357 0.0354

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] 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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