Detailed information for compound 1208593

Basic information

Technical information
  • TDR Targets ID: 1208593
  • Name: but-2-enedioic acid; 1-[(2-phenylsulfanylphen yl)methyl]pyrrolidine
  • MW: 385.477 | Formula: C21H23NO4S
  • H donors: 2 H acceptors: 4 LogP: 1.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)Sc1ccccc1CN1CCCC1.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C17H19NS.C4H4O4/c1-2-9-16(10-3-1)19-17-11-5-4-8-15(17)14-18-12-6-7-13-18;5-3(6)1-2-4(7)8/h1-5,8-11H,6-7,12-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: DQGPQPLEPQFHON-BTJKTKAUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • but-2-enedioic acid; 1-[[2-(phenylthio)phenyl]methyl]pyrrolidine
  • but-2-enedioic acid; 1-[2-(phenylthio)benzyl]pyrrolidine
  • 1-[2-(phenylsulfanyl)benzyl]pyrrolidine
  • MLS001179387
  • SMR000475913

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
Echinococcus granulosus Protein patched homolog 1 0.1365 0.4091 0.409
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0082 0.0076
Echinococcus multilocularis lamin dm0 0.0031 0.0051 0.0049
Schistosoma mansoni lamin 0.0031 0.0051 0.0044
Echinococcus granulosus geminin 0.0179 0.0499 0.0497
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0007 0.0007
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.3317 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.0499 0.0492
Loa Loa (eye worm) hypothetical protein 0.0015 0.0002 0.0002
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1556 0.4668 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3317 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0051 0.0044
Entamoeba histolytica hypothetical protein 0.0042 0.0082 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3317 1 1
Onchocerca volvulus Huntingtin homolog 0.0142 0.0387 1
Brugia malayi MH2 domain containing protein 0.0139 0.0376 0.0369
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0082 0.0081
Loa Loa (eye worm) hypothetical protein 0.0031 0.0049 0.0049
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0082 0.0081
Echinococcus multilocularis geminin 0.0179 0.0499 0.0497
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3317 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0007 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0007 0.0005
Brugia malayi hypothetical protein 0.0142 0.0387 0.038
Echinococcus multilocularis sterol regulatory element binding protein 0.1365 0.4091 0.409
Onchocerca volvulus Huntingtin homolog 0.0142 0.0387 1
Brugia malayi intermediate filament protein 0.0031 0.0051 0.0044
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1556 0.4668 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0051 0.0051
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1365 0.4091 0.4087
Echinococcus multilocularis Niemann Pick C1 protein 0.1365 0.4091 0.409
Brugia malayi CHE-14 protein 0.1365 0.4091 0.4087
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.0387 0.0387
Entamoeba histolytica hypothetical protein 0.0042 0.0082 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0007 0.0005
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3317 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0007 0.5
Schistosoma mansoni intermediate filament proteins 0.0031 0.0051 0.0044
Echinococcus granulosus sterol regulatory element binding protein 0.1365 0.4091 0.409
Schistosoma mansoni patched 1 0.1365 0.4091 0.4087
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3317 1 0.5
Echinococcus multilocularis protein patched 0.1365 0.4091 0.409
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1556 0.4668 1
Loa Loa (eye worm) hypothetical protein 0.1365 0.4091 0.4091
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0007 0.5
Echinococcus multilocularis musashi 0.0031 0.0051 0.0049
Echinococcus granulosus Niemann Pick C1 protein 0.1365 0.4091 0.409
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0051 0.0051
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3317 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0082 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0051 0.0051
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0042 0.0082 0.0076
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1556 0.4668 1
Schistosoma mansoni hypothetical protein 0.0179 0.0499 0.0492
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0007 0.0005
Entamoeba histolytica hypothetical protein 0.0042 0.0082 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0007 0.0005
Schistosoma mansoni lamin 0.0031 0.0051 0.0044
Loa Loa (eye worm) hypothetical protein 0.0142 0.0387 0.0387
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.0376 0.0376
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3317 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3317 1 1
Echinococcus granulosus lamin 0.0031 0.0051 0.0049
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0007 0.0005
Brugia malayi hypothetical protein 0.0042 0.0082 0.0076
Echinococcus granulosus lamin dm0 0.0031 0.0051 0.0049
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1365 0.4091 0.4091
Echinococcus multilocularis lamin 0.0031 0.0051 0.0049
Echinococcus multilocularis protein dispatched 1 0.1365 0.4091 0.409
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0007 0.0005
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0007 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.0051 0.0049

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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