Detailed information for compound 516986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 250.34 | Formula: C12H16N3OS+
  • H donors: 2 H acceptors: 2 LogP: 0.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1sc[n+](c1C)Cc1cnccc1N
  • InChi: 1S/C12H16N3OS/c1-9-12(3-5-16)17-8-15(9)7-10-6-14-4-2-11(10)13/h2,4,6,8,16H,3,5,7H2,1H3,(H2,13,14)/q+1
  • InChiKey: VIGNIFPTGMMAJL-UHFFFAOYSA-N  


Substructure search Similarity search

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 transketolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Neospora caninum Transketolase, related Get druggable targets OG5_126720 All targets in OG5_126720
Plasmodium yoelii transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Entamoeba histolytica transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Plasmodium vivax transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Mycobacterium tuberculosis Transketolase Tkt (TK) Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus multilocularis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania braziliensis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Candida albicans transketolase 1 Get druggable targets OG5_126720 All targets in OG5_126720
Trichomonas vaginalis transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Entamoeba histolytica transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus granulosus transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Chlamydia trachomatis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Schistosoma mansoni transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus multilocularis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania donovani transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania major transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Toxoplasma gondii transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Schistosoma mansoni transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Trypanosoma cruzi transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania mexicana transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Trypanosoma brucei transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus granulosus transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Entamoeba histolytica transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Treponema pallidum transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Plasmodium berghei transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Mycobacterium leprae Probable transketolase Tkt (TK) Get druggable targets OG5_126720 All targets in OG5_126720
Plasmodium knowlesi transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Schistosoma japonicum ko:K00615 transketolase [EC2.2.1.1], putative Get druggable targets OG5_126720 All targets in OG5_126720
Wolbachia endosymbiont of Brugia malayi transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Trypanosoma cruzi transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Mycobacterium ulcerans transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania infantum transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Trichomonas vaginalis transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Giardia lamblia Transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Trypanosoma congolense transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Brugia malayi transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Trypanosoma brucei gambiense transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Candida albicans transketolase 1 Get druggable targets OG5_126720 All targets in OG5_126720
Entamoeba histolytica transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126720 All targets in OG5_126720
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) transketolase 623 aa 589 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0032 0.0123 0.0046
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0479 0.067
Echinococcus granulosus acetylcholinesterase 0.0613 0.6038 0.8435
Trypanosoma cruzi transketolase, putative 0.0032 0.0123 0.0478
Trichomonas vaginalis spcc417.12 protein, putative 0.0104 0.0848 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0029 0.0084 0.0117
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.0848 0.1404
Leishmania major cytochrome c, putative 0.0102 0.0836 0.324
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0479 0.0462
Echinococcus granulosus acetylcholinesterase 0.0613 0.6038 0.8435
Trypanosoma brucei telomerase reverse transcriptase 0.0273 0.258 1
Loa Loa (eye worm) hypothetical protein 0.0613 0.6038 0.6957
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0479 0.0555
Treponema pallidum transketolase 0.0021 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0868 0.8643 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0104 0.0848 0.1184
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0613 0.6038 1
Schistosoma mansoni transketolase 0.0032 0.0123 0.0204
Plasmodium falciparum cytochrome c, putative 0.0035 0.0145 0.0552
Toxoplasma gondii RNA-directed DNA polymerase 0.0273 0.258 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Echinococcus multilocularis cytochrome c 0.0102 0.0836 0.1168
Brugia malayi Cytochrome c type-1 0.0102 0.0836 0.0967
Loa Loa (eye worm) hypothetical protein 0.0613 0.6038 0.6957
Schistosoma mansoni gliotactin 0.0104 0.0848 0.1404
Mycobacterium tuberculosis Carboxylesterase LipT 0.0104 0.0848 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0104 0.0848 0.1404
Leishmania major telomerase reverse transcriptase, putative 0.0273 0.258 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0273 0.258 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.0138 0.0229
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0104 0.0848 0.1184
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Brugia malayi latrophilin 2 splice variant baaae 0.0146 0.1277 0.1477
Echinococcus multilocularis GPCR, family 2 0.0067 0.0479 0.067
Brugia malayi Carboxylesterase family protein 0.0613 0.6038 0.6987
Entamoeba histolytica transketolase, putative 0.0032 0.0123 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.0848 0.1404
Schistosoma mansoni neuroligin 3 (S09 family) 0.0104 0.0848 0.1404
Loa Loa (eye worm) hypothetical protein 0.0067 0.0479 0.0462
Brugia malayi Carboxylesterase family protein 0.0104 0.0848 0.0981
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0104 0.0848 0.1404
Schistosoma mansoni hypothetical protein 0.0067 0.0479 0.0794
Trypanosoma cruzi cytochrome c, putative 0.0102 0.0836 0.324
Toxoplasma gondii cytochrome c, putative 0.0102 0.0836 0.324
Schistosoma mansoni hypothetical protein 0.0073 0.0539 0.0892
Echinococcus multilocularis acetylcholinesterase 0.0613 0.6038 0.8435
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0722 0.7159 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0104 0.0848 1
Onchocerca volvulus 0.0104 0.0848 0.072
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0479 0.067
Wolbachia endosymbiont of Brugia malayi cytochrome c2 0.0102 0.0836 1
Trypanosoma cruzi transketolase, putative 0.0032 0.0123 0.0478
Trypanosoma brucei transketolase, putative 0.0032 0.0123 0.0478
Onchocerca volvulus 0.0104 0.0848 0.072
Onchocerca volvulus 0.0104 0.0848 0.072
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrC (cytochrome C subunit) 0.0035 0.0145 1
Schistosoma mansoni cytochrome c 0.0102 0.0836 0.1384
Trypanosoma cruzi cytochrome c, putative 0.0102 0.0836 0.324
Schistosoma mansoni hypothetical protein 0.0067 0.0479 0.0794
Echinococcus granulosus transketolase 0.0032 0.0123 0.0172
Echinococcus granulosus ectonucleotide 0.0029 0.0084 0.0117
Toxoplasma gondii cytochrome c, putative 0.0035 0.0145 0.0562
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Onchocerca volvulus 0.0073 0.0539 0.0406
Brugia malayi hypothetical protein 0.0104 0.0848 0.0981
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.0138 0.0229
Schistosoma mansoni hypothetical protein 0.0067 0.0479 0.0794
Echinococcus granulosus GPCR family 2 0.0067 0.0479 0.067
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Loa Loa (eye worm) carboxylesterase 0.0104 0.0848 0.0893
Brugia malayi Calcitonin receptor-like protein seb-1 0.0213 0.1964 0.2272
Echinococcus multilocularis acetylcholinesterase 0.0613 0.6038 0.8435
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrC 0.0035 0.0145 0.0297
Plasmodium vivax cytochrome c, putative 0.0102 0.0836 0.3233
Plasmodium vivax telomerase reverse transcriptase, putative 0.0273 0.258 1
Giardia lamblia Telomerase catalytic subunit 0.0273 0.258 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0104 0.0848 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Loa Loa (eye worm) cytochrome c type-1 0.0102 0.0836 0.0879
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0073 0.0539 0.0532
Echinococcus multilocularis carboxylesterase 5A 0.0613 0.6038 0.8435
Echinococcus granulosus transketolase 0.0032 0.0123 0.0172
Echinococcus granulosus carboxylesterase 5A 0.0613 0.6038 0.8435
Loa Loa (eye worm) carboxylesterase 0.0613 0.6038 0.6957
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0104 0.0848 0.1184
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0104 0.0848 1
Brugia malayi Telomerase reverse transcriptase 0.0728 0.7212 0.8344
Echinococcus multilocularis transketolase 0.0032 0.0123 0.0172
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0104 0.0848 1
Plasmodium vivax cytochrome c, putative 0.0035 0.0145 0.0552
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0479 0.0555
Echinococcus multilocularis para nitrobenzyl esterase 0.0104 0.0848 0.1184
Echinococcus granulosus cytochrome c 0.0102 0.0836 0.1168
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Loa Loa (eye worm) acetylcholinesterase 1 0.0613 0.6038 0.6957
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0722 0.7159 1
Onchocerca volvulus 0.0104 0.0848 0.072
Brugia malayi Carboxylesterase family protein 0.0613 0.6038 0.6987
Echinococcus multilocularis neuroligin 0.0104 0.0848 0.1184
Onchocerca volvulus 0.0104 0.0848 0.072
Loa Loa (eye worm) hypothetical protein 0.0034 0.0138 0.0064
Leishmania major transketolase 0.0032 0.0123 0.0478
Chlamydia trachomatis transketolase 0.0032 0.0123 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Echinococcus multilocularis ectonucleotide 0.0029 0.0084 0.0117
Schistosoma mansoni hypothetical protein 0.0146 0.1277 0.2114
Brugia malayi Carboxylesterase family protein 0.0104 0.0848 0.0981
Trypanosoma brucei cytochrome c 0.0102 0.0836 0.324
Leishmania major cytochrome c, putative 0.0102 0.0836 0.324
Schistosoma mansoni transketolase 0.0032 0.0123 0.0204
Loa Loa (eye worm) carboxylesterase 0.0104 0.0848 0.0893
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.0138 0.0229
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0029 0.0084 0.0117
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Brugia malayi Carboxylesterase family protein 0.0104 0.0848 0.0981
Plasmodium falciparum cytochrome c, putative 0.0102 0.0836 0.3233
Brugia malayi Carboxylesterase family protein 0.0104 0.0848 0.0981
Entamoeba histolytica transketolase, putative 0.0032 0.0123 1
Trichomonas vaginalis transketolase, putative 0.0032 0.0123 0.143
Entamoeba histolytica transketolase, putative 0.0032 0.0123 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0213 0.1964 0.2196
Schistosoma mansoni hypothetical protein 0.0067 0.0479 0.0794
Schistosoma mansoni acetylcholinesterase 0.0104 0.0848 0.1404
Brugia malayi Thrombospondin type 1 domain containing protein 0.0073 0.0539 0.0623
Echinococcus granulosus para nitrobenzyl esterase 0.0104 0.0848 0.1184
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Brugia malayi transketolase 0.0032 0.0123 0.0143
Loa Loa (eye worm) hypothetical protein 0.0034 0.0138 0.0064
Toxoplasma gondii transketolase 0.0032 0.0123 0.0478
Loa Loa (eye worm) hypothetical protein 0.0104 0.0848 0.0893
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0034 0.0138 0.0229
Echinococcus granulosus BC026374 protein S09 family 0.0104 0.0848 0.1184
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0273 0.258 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0868 0.8643 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0138 0.0064
Plasmodium falciparum telomerase reverse transcriptase 0.0273 0.258 1
Echinococcus multilocularis transketolase 0.0032 0.0123 0.0172
Loa Loa (eye worm) hypothetical protein 0.0146 0.1277 0.1394
Echinococcus granulosus neuroligin 0.0104 0.0848 0.1184
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0034 0.0138 0.016
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0034 0.0138 0.0193

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 24000 nM Inhibition of human transketolase in HCT116 cells ChEMBL. 18267359
EC50 (binding) = 24000 nM Inhibition of human transketolase in HCT116 cells ChEMBL. 18267359
Kd (binding) = 64 nM Inhibition of transketolase (unknown origin) by TPPK/apo-TK coupled assay ChEMBL. 18267359
Kd (binding) = 64 nM Inhibition of transketolase (unknown origin) by TPPK/apo-TK coupled assay ChEMBL. 18267359

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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