TDR Targets

Basic information

Technical information

TDR Targets ID: 504650
Name: 2-[3-[(2-aminopyridin-3-yl)methyl]-4-methyl-1 ,3-thiazol-3-ium-5-yl]ethanol chloride
MW: 285.793 | Formula: C12H16ClN3OS
H donors: 2 H acceptors: 2 LogP: 2.07 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCc1sc[n+](c1C)Cc1cccnc1N.[Cl-]
InChi: 1S/C12H16N3OS.ClH/c1-9-11(4-6-16)17-8-15(9)7-10-3-2-5-14-12(10)13;/h2-3,5,8,16H,4,6-7H2,1H3,(H2,13,14);1H/q+1;/p-1
InChiKey: FUVYHPLUDMLDOA-UHFFFAOYSA-M

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

2-[3-[(2-amino-3-pyridyl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol chloride
2-[3-[(2-amino-3-pyridyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride
2-[3-[(2-azanylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride

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 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
Echinococcus granulosus	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
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
Neospora caninum	Transketolase, related	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
Trypanosoma brucei	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
Candida albicans	transketolase 1	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
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
Entamoeba histolytica	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
Echinococcus multilocularis	transketolase	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
Schistosoma mansoni	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
Trichomonas vaginalis	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania major	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
Leishmania donovani	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Leishmania infantum	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Echinococcus granulosus	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 falciparum	transketolase	Get druggable targets OG5_126720	All targets in OG5_126720
Plasmodium knowlesi	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
Entamoeba histolytica	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
Trypanosoma congolense	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
Mycobacterium tuberculosis	Transketolase Tkt (TK)	Get druggable targets OG5_126720	All targets in OG5_126720
Candida albicans	transketolase 1	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
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.1639	0.1035
Trypanosoma cruzi	transketolase, putative	0.0032	0.4357	1
Echinococcus multilocularis	transketolase	0.0032	0.4357	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1639	0.1035
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1504	0.1959
Giardia lamblia	DINP protein human, muc B family	0.0021	0.1639	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.1639	0.2619
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, mitochondrial	0.0018	0.081	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4357	0.3949
Schistosoma mansoni	transketolase	0.0032	0.4357	0.7353
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.1639	0.2338
Entamoeba histolytica	transketolase, putative	0.0032	0.4357	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.1639	0.2338
Loa Loa (eye worm)	hypothetical protein	0.0038	0.5684	0.5371
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.1639	0.2338
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.1639	0.2338
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.1504	0.3346
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Schistosoma mansoni	pyruvate dehydrogenase (lipoamide)	0.0018	0.081	0.027
Entamoeba histolytica	transketolase, putative	0.0032	0.4357	1
Leishmania major	DNA polymerase eta, putative	0.0021	0.1639	0.2338
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.1639	0.3762
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Trypanosoma brucei	pyruvate dehydrogenase E1 beta subunit, putative	0.0018	0.081	0.1858
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1504	0.0232
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.1639	0.2619
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.1639	0.2338
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.1639	0.3762
Toxoplasma gondii	exonuclease III APE	0.0021	0.1504	0.1959
Treponema pallidum	transketolase	0.0021	0.1437	0.9026
Trypanosoma brucei	chrX additional, unordered contigs	0.0018	0.081	0.1858
Loa Loa (eye worm)	2-oxoisovalerate dehydrogenase subunit beta	0.0018	0.081	0.0145
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.1639	0.3762
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.1639	0.3762
Plasmodium vivax	transketolase, putative	0.0021	0.1437	0.9026
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.1639	0.2619
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.1639	0.0693
Trypanosoma cruzi	transketolase, putative	0.0032	0.4357	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.1639	0.2338
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.1504	0.3453
Brugia malayi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor	0.0018	0.081	0.0145
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.1639	0.2338
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.1639	0.0693
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.1639	0.2619
Wolbachia endosymbiont of Brugia malayi	transketolase	0.0032	0.4357	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.1504	0.089
Schistosoma mansoni	transketolase	0.0032	0.4357	0.7353
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.1504	0.2254
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	1	1
Echinococcus multilocularis	transketolase	0.0032	0.4357	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.1639	0.1035
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, putative	0.0018	0.081	0.0145
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Echinococcus granulosus	pyruvate dehydrogenase	0.0018	0.081	0.0367
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.1639	0.2338
Schistosoma mansoni	hypothetical protein	0.0038	0.5684	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.1639	0.1926
Schistosoma mansoni	ap endonuclease	0.0021	0.1504	0.1657
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.5684	0.5371
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.1639	0.2338
Loa Loa (eye worm)	hypothetical protein	0.0055	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1504	1
Schistosoma mansoni	DNA polymerase eta	0.0021	0.1639	0.1926
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.1504	0.0232
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.1504	0.1959
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.081	0.1858
Leishmania major	transketolase	0.0032	0.4357	1
Entamoeba histolytica	transketolase, putative	0.0032	0.4357	1
Echinococcus granulosus	transketolase	0.0032	0.4357	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.1504	0.1959
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.1504	0.089
Loa Loa (eye worm)	hypothetical protein	0.0018	0.081	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0018	0.081	0.0145
Echinococcus multilocularis	dna polymerase eta	0.0021	0.1639	0.2619
Mycobacterium ulcerans	transketolase	0.0032	0.4357	1
Schistosoma mansoni	ap endonuclease	0.0021	0.1504	0.1657
Brugia malayi	transketolase	0.0032	0.4357	0.3949
Chlamydia trachomatis	transketolase	0.0032	0.4357	1
Trypanosoma brucei	transketolase, putative	0.0032	0.4357	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.1504	0.1959
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.1639	0.2338
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.1504	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.1504	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.1504	0.2254
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.1639	0.1035
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.1639	0.3762
Echinococcus granulosus	transketolase	0.0032	0.4357	1
Mycobacterium leprae	Probable transketolase Tkt (TK)	0.0032	0.4357	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.1504	0.1959
Echinococcus multilocularis	pyruvate dehydrogenase	0.0018	0.081	0.0367
Mycobacterium tuberculosis	Transketolase Tkt (TK)	0.0032	0.4357	1
Entamoeba histolytica	transketolase, putative	0.0021	0.1437	0.1768
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0018	0.081	0.1858
Trypanosoma brucei	unspecified product	0.0021	0.1639	0.3762
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	1	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.1504	0.1959
Plasmodium falciparum	transketolase	0.0021	0.1437	0.9026
Leishmania major	DNA polymerase kappa, putative	0.0021	0.1639	0.2338
Echinococcus granulosus	dna polymerase eta	0.0021	0.1639	0.2619
Trichomonas vaginalis	transketolase, putative	0.0032	0.4357	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.1639	0.1926
Toxoplasma gondii	transketolase	0.0032	0.4357	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.1504	0.1959
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.1639	0.2338

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 110 nM	Inhibition of transketolase in human HCT116 cells	ChEMBL.	18083562
EC50 (binding)	= 110 nM	Inhibition of transketolase in human HCT116 cells	ChEMBL.	18083562

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

PubChem: 11652143

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 504650