TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.236 | Formula: C12H15IN3OS+
H donors: 2 H acceptors: 2 LogP: 1.92 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCc1sc[n+](c1C)Cc1cc(I)cnc1N
InChi: 1S/C12H15IN3OS/c1-8-11(2-3-17)18-7-16(8)6-9-4-10(13)5-15-12(9)14/h4-5,7,17H,2-3,6H2,1H3,(H2,14,15)/q+1
InChiKey: RZRRPQWNCOERGA-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Candida albicans	transketolase 1	Get druggable targets OG5_126720	All targets in OG5_126720
Giardia lamblia	Transketolase	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
Entamoeba histolytica	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 congolense	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
Plasmodium knowlesi	transketolase, putative	Get druggable targets OG5_126720	All targets in OG5_126720
Plasmodium falciparum	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Echinococcus granulosus	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania infantum	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
Plasmodium berghei	transketolase, putative	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania major	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania donovani	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Plasmodium vivax	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
Schistosoma mansoni	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
Trypanosoma brucei gambiense	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
Mycobacterium ulcerans	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Echinococcus multilocularis	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
Wolbachia endosymbiont of Brugia malayi	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania braziliensis	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
Trypanosoma cruzi	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
Treponema pallidum	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Echinococcus multilocularis	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
Brugia malayi	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Trypanosoma brucei	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
Entamoeba histolytica	transketolase, putative	Get druggable targets OG5_126720	All targets in OG5_126720
Plasmodium yoelii	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
Toxoplasma gondii	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Echinococcus granulosus	transketolase	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.1196	0.1196
Echinococcus granulosus	dna polymerase eta	0.0043	0.5957	0.5957
Leishmania major	transketolase	0.0032	0.3872	0.65
Plasmodium falciparum	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative	0.0018	0.1085	0.6878
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate synthase, putative	0.0018	0.1085	0.6878
Mycobacterium leprae	Probable transketolase Tkt (TK)	0.0032	0.3872	1
Giardia lamblia	Transketolase	0.0021	0.1578	1
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	1	1
Trypanosoma brucei	transketolase, putative	0.0032	0.3872	0.65
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1196	0.2007
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1196	0.1196
Leishmania major	DNA polymerase eta, putative	0.0043	0.5957	1
Echinococcus granulosus	pyruvate dehydrogenase	0.0018	0.1085	0.1085
Trypanosoma cruzi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.1085	0.1085
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3872	0.3872
Echinococcus granulosus	transketolase	0.0032	0.3872	0.3872
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.1196	0.0397
Echinococcus granulosus	sentrin specific protease 8	0.0064	1	1
Trypanosoma cruzi	transketolase, putative	0.0032	0.3872	0.3872
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.1085	0.1822
Trypanosoma brucei	unspecified product	0.0013	0.0076	0.0128
Entamoeba histolytica	transketolase, putative	0.0021	0.1578	0.1578
Trichomonas vaginalis	transketolase, putative	0.0032	0.3872	0.3872
Loa Loa (eye worm)	hypothetical protein	0.0043	0.5957	0.5957
Wolbachia endosymbiont of Brugia malayi	transketolase	0.0032	0.3872	1
Trypanosoma brucei	pyruvate dehydrogenase E1 beta subunit, putative	0.0018	0.1085	0.1822
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1196	0.2007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1196	0.1196
Entamoeba histolytica	transketolase, putative	0.0032	0.3872	0.3872
Entamoeba histolytica	transketolase, putative	0.0032	0.3872	0.3872
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.1196	0.1196
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PD-HE1Beta	0.0018	0.1085	0.2803
Plasmodium falciparum	transketolase	0.0021	0.1578	1
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.1085	0.1822
Mycobacterium tuberculosis	Transketolase Tkt (TK)	0.0032	0.3872	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0076	0.0128
Toxoplasma gondii	1-deoxy-D-xylulose-5-phosphate synthase	0.0018	0.1085	0.2803
Loa Loa (eye worm)	2-oxoisovalerate dehydrogenase subunit beta	0.0018	0.1085	0.1085
Plasmodium vivax	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative	0.0018	0.1085	0.6878
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.1196	0.1196
Toxoplasma gondii	pyruvate dehydrogenase E1 component, beta subunit, putative	0.0018	0.1085	0.2803
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.1196	0.2007
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	1	1
Plasmodium falciparum	pyruvate dehydrogenase E1 component subunit beta	0.0018	0.1085	0.6878
Echinococcus multilocularis	sentrin specific protease 8	0.0064	1	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0064	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.5957	0.5957
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.1196	0.0397
Trypanosoma cruzi	transketolase, putative	0.0032	0.3872	0.3872
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, mitochondrial	0.0018	0.1085	0.1085
Schistosoma mansoni	transketolase	0.0032	0.3872	0.3872
Leishmania major	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.1196	0.1196
Plasmodium vivax	pyruvate dehydrogenase E1 component subunit beta, putative	0.0018	0.1085	0.6878
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0064	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.003	0.3469	0.3469
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, putative	0.0018	0.1085	0.1085
Brugia malayi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor	0.0018	0.1085	0.1085
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0064	1	1
Schistosoma mansoni	pyruvate dehydrogenase (lipoamide)	0.0018	0.1085	0.1085
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1085	0.1085
Trypanosoma cruzi	hypothetical protein	0.0064	1	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.1196	0.7578
Leishmania major	pyruvate dehydrogenase E1 beta subunit, putative	0.0018	0.1085	0.1822
Mycobacterium ulcerans	transketolase	0.0032	0.3872	1
Chlamydia trachomatis	1-deoxy-D-xylulose-5-phosphate synthase	0.0018	0.1085	0.2803
Loa Loa (eye worm)	Ulp1 protease	0.0064	1	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.1196	0.1196
Toxoplasma gondii	transketolase	0.0032	0.3872	1
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate synthase	0.0018	0.1085	0.6878
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.1196	0.0397
Leishmania major	DNA polymerase eta, putative	0.003	0.3469	0.5824
Echinococcus granulosus	dna polymerase kappa	0.0019	0.1196	0.1196
Echinococcus multilocularis	dna polymerase eta	0.0043	0.5957	0.5957
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0076	0.0128
Trypanosoma brucei	unspecified product	0.0013	0.0076	0.0128
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1196	0.1196
Trypanosoma brucei	unspecified product	0.0019	0.1196	0.2007
Chlamydia trachomatis	pyruvate dehydrogenase subunit beta	0.0018	0.1085	0.2803
Chlamydia trachomatis	oxoisovalerate dehydrogenase subunits alpha/beta	0.0018	0.1085	0.2803
Chlamydia trachomatis	transketolase	0.0032	0.3872	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.1196	0.1196
Echinococcus multilocularis	transketolase	0.0032	0.3872	0.3872
Trypanosoma cruzi	pyruvate dehydrogenase E1 beta subunit, putative	0.0018	0.1085	0.1085
Entamoeba histolytica	transketolase, chloroplast, putative	0.0018	0.1085	0.1085
Trichomonas vaginalis	transketolase, putative	0.0021	0.1578	0.1578
Echinococcus granulosus	transketolase	0.0032	0.3872	0.3872
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Echinococcus multilocularis	pyruvate dehydrogenase	0.0018	0.1085	0.1085
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Trypanosoma cruzi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.1085	0.1085
Brugia malayi	ImpB/MucB/SamB family protein	0.0043	0.5957	0.5957
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.1196	0.1196
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.1196	0.1196
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0076	0.0128
Trypanosoma brucei	chrX additional, unordered contigs	0.0018	0.1085	0.1822
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.1196	0.0397
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.1196	0.1196
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Brugia malayi	transketolase	0.0032	0.3872	0.3872
Entamoeba histolytica	transketolase, putative	0.0032	0.3872	0.3872
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Leishmania major	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.1085	0.1822
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.003	0.3469	0.896
Trypanosoma cruzi	pyruvate dehydrogenase E1 beta subunit, putative	0.0018	0.1085	0.1085
Onchocerca volvulus		0.0012	0	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.1196	0.1196
Plasmodium vivax	transketolase, putative	0.0021	0.1578	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Trypanosoma brucei	DNA polymerase eta, putative	0.0043	0.5957	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1196	0.2007
Trichomonas vaginalis	Sentrin-specific protease, putative	0.0064	1	1
Schistosoma mansoni	transketolase	0.0032	0.3872	0.3872
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1196	0.2007
Schistosoma mansoni	DNA polymerase eta	0.0043	0.5957	0.5957
Echinococcus multilocularis	transketolase	0.0032	0.3872	0.3872
Treponema pallidum	transketolase	0.0021	0.1578	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1085	0.1085
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.1196	0.1196

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1000 nM	Inhibition of human transketolase in HCT116 cells	ChEMBL.	18267359
EC50 (binding)	= 1000 nM	Inhibition of human transketolase in HCT116 cells	ChEMBL.	18267359
Kd (binding)	= 109 nM	Inhibition of transketolase (unknown origin) by TPPK/apo-TK coupled assay	ChEMBL.	18267359
Kd (binding)	= 109 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

ChEMBL: CHEMBL270384

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 517222