Detailed information for compound 1741658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.45 | Formula: C14H18N4S2
  • H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nn1c(SSC2CCCCC2)nnc1c1ccccc1
  • InChi: 1S/C14H18N4S2/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)20-19-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10,15H2
  • InChiKey: TXEAUHIEXKQBEH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thioredoxin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium berghei thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium knowlesi thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Mycobacterium ulcerans thioredoxin TrxB1 Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus multilocularis thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Schistosoma mansoni thioredoxin 2 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trypanosoma brucei thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus multilocularis thioredoxin, mitochondrial Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trypanosoma cruzi thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Babesia bovis thioredoxin domain containing protein Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin f-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Cryptosporidium hominis thioredoxin; Trx1p Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium yoelii thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trypanosoma cruzi thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Leishmania infantum thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus granulosus thioredoxin mitochondrial Get druggable targets OG5_126613 All targets in OG5_126613
Schistosoma japonicum ko:K03671 thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus multilocularis thioredoxin 1 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Leishmania mexicana thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Leishmania braziliensis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Leishmania donovani thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Wolbachia endosymbiont of Brugia malayi thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium berghei thioredoxin-like protein 2, putative Get druggable targets OG5_126613 All targets in OG5_126613
Toxoplasma gondii thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus multilocularis thioredoxin 2 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin f-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Schistosoma japonicum ko:K03671 thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus granulosus thioredoxin 1 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Theileria parva thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Brugia malayi thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Leishmania major thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Entamoeba histolytica thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus granulosus thioredoxin 2 Get druggable targets OG5_126613 All targets in OG5_126613
Treponema pallidum thioredoxin (trx) Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Schistosoma mansoni thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin f-type, putative Get druggable targets OG5_126613 All targets in OG5_126613
Cryptosporidium parvum possible thioredoxin H-type of possible fungal or plant origin, small protein Get druggable targets OG5_126613 All targets in OG5_126613
Mycobacterium tuberculosis Probable thioredoxin TrxB1 Get druggable targets OG5_126613 All targets in OG5_126613
Trypanosoma brucei gambiense thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Entamoeba histolytica thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Neospora caninum hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus granulosus thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trypanosoma congolense thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Mycobacterium ulcerans thioredoxin TrxB1 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Mycobacterium tuberculosis Thioredoxin TrxC (TRX) (MPT46) Get druggable targets OG5_126613 All targets in OG5_126613
Candida albicans potential thioredoxin similar to S. cerevisiae TRX1 (YLR043C) Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium vivax thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Entamoeba histolytica thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Theileria parva thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126613 All targets in OG5_126613
Toxoplasma gondii thioredoxin-like protein TLP1 Get druggable targets OG5_126613 All targets in OG5_126613
Theileria parva thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Plasmodium falciparum thioredoxin 1 Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Mycobacterium ulcerans thioredoxin TrxC Get druggable targets OG5_126613 All targets in OG5_126613
Babesia bovis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Echinococcus granulosus Thioredoxin fold Get druggable targets OG5_126613 All targets in OG5_126613
Chlamydia trachomatis thioredoxin Get druggable targets OG5_126613 All targets in OG5_126613
Trichomonas vaginalis thioredoxin, putative Get druggable targets OG5_126613 All targets in OG5_126613
Schistosoma japonicum ko:K03671 thioredoxin 1, putative Get druggable targets OG5_126613 All targets in OG5_126613
Neospora caninum Thioredoxin h, related Get druggable targets OG5_126613 All targets in OG5_126613

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum protein disulfide isomerase thioredoxin 85 aa 79 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica thioredoxin, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0074 1 1
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative 0.001 0 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0074 1 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Echinococcus granulosus peroxidasin 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Brugia malayi Blistered cuticle protein 3 0.0074 1 1
Treponema pallidum thioredoxin (trx) 0.001 0 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Mycobacterium ulcerans thioredoxin TrxB1 0.001 0 0.5
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Mycobacterium ulcerans thioredoxin TrxB1 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative 0.001 0 0.5
Wolbachia endosymbiont of Brugia malayi thioredoxin 0.001 0 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Brugia malayi Animal haem peroxidase family protein 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Brugia malayi Animal haem peroxidase family protein 0.0074 1 1
Onchocerca volvulus Dual oxidase homolog 0.0074 1 0.5
Schistosoma mansoni peroxidasin 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Trypanosoma cruzi thioredoxin, putative 0.001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Onchocerca volvulus 0.0074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Entamoeba histolytica thioredoxin, putative 0.001 0 0.5
Leishmania major thioredoxin, putative 0.001 0 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin f-type, putative 0.001 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Echinococcus multilocularis peroxidasin 0.0074 1 1
Trichomonas vaginalis thioredoxin f-type, putative 0.001 0 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0074 1 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Toxoplasma gondii thioredoxin, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Onchocerca volvulus 0.0074 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0074 1 0.5
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Plasmodium falciparum thioredoxin 1 0.001 0 0.5
Mycobacterium tuberculosis Probable thioredoxin TrxB1 0.001 0 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0074 1 1
Mycobacterium ulcerans thioredoxin TrxC 0.001 0 0.5
Schistosoma mansoni peroxidasin 0.0074 1 1
Mycobacterium tuberculosis Thioredoxin TrxC (TRX) (MPT46) 0.001 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Plasmodium vivax thioredoxin 1, putative 0.001 0 0.5
Brugia malayi Peroxidasin 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Onchocerca volvulus 0.0074 1 0.5
Trypanosoma cruzi thioredoxin, putative 0.001 0 0.5
Trypanosoma brucei thioredoxin 0.001 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0074 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0074 1 1
Chlamydia trachomatis thioredoxin 0.001 0 0.5
Toxoplasma gondii thioredoxin-like protein TLP1 0.001 0 0.5
Trichomonas vaginalis thioredoxin m(mitochondrial)-type, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trichomonas vaginalis thioredoxin, putative 0.001 0 0.5
Entamoeba histolytica thioredoxin, putative 0.001 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0074 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0074 1 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0074 1 0.5
Trichomonas vaginalis thioredoxin f-type, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.54 uM Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in T84 cells assessed as blockade of 5-biotinamidopentylamine incorporation after 3 hrs by fluorescence microscopic analysis ChEMBL. 23327656
Ratio (binding) = 0.18 /uM/min Inhibition of wild type human thioredoxin ChEMBL. 23327656

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

1 literature reference was collected for this gene.

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