Detailed information for compound 517534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.393 | Formula: C14H20N3OS+
  • H donors: 2 H acceptors: 2 LogP: 2.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1sc[n+](c1CC)Cc1ccc(nc1N)C
  • InChi: 1S/C14H20N3OS/c1-3-12-13(6-7-18)19-9-17(12)8-11-5-4-10(2)16-14(11)15/h4-5,9,18H,3,6-8H2,1-2H3,(H2,15,16)/q+1
  • InChiKey: DEHYNJIMUYEFER-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
Echinococcus multilocularis 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
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
Leishmania infantum 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
Wolbachia endosymbiont of Brugia malayi transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Giardia lamblia 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
Leishmania donovani 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
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
Trypanosoma brucei gambiense 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
Candida albicans transketolase 1 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
Trichomonas vaginalis 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
Plasmodium vivax 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
Schistosoma mansoni 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
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
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
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
Leishmania braziliensis 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
Toxoplasma gondii transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania major transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Plasmodium falciparum transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus multilocularis 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
Treponema pallidum 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
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
Trypanosoma brucei Carboxypeptidase-like protein 0.0042 0.1678 1
Schistosoma mansoni carboxypeptidase N (M14 family) 0.0042 0.1678 0.1375
Brugia malayi Carboxypeptidase A2 precursor 0.0042 0.1678 0.4451
Plasmodium vivax transketolase, putative 0.0021 0.0495 0.1085
Trypanosoma cruzi transketolase, putative 0.0032 0.1166 0.6139
Onchocerca volvulus Cytosolic carboxypeptidase 1 homolog 0.0042 0.1678 0.1678
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Chlamydia trachomatis transketolase 0.0032 0.1166 1
Onchocerca volvulus 0.0189 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Trichomonas vaginalis transketolase, putative 0.0032 0.1166 0.5669
Brugia malayi transketolase 0.0032 0.1166 0.2732
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Entamoeba histolytica transketolase, putative 0.0032 0.1166 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Brugia malayi LD47325p 0.0029 0.0983 0.2121
Mycobacterium ulcerans transketolase 0.0032 0.1166 1
Echinococcus granulosus cytosolic carboxypeptidase protein 5 0.0042 0.1678 0.1375
Loa Loa (eye worm) hypothetical protein 0.0071 0.3332 0.4082
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Schistosoma mansoni protease m14 carboxypeptidase 0.0042 0.1678 0.1375
Loa Loa (eye worm) zinc carboxypeptidase 0.0042 0.1678 0.1817
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Schistosoma mansoni peptidase 0.0042 0.1678 0.1375
Entamoeba histolytica transketolase, putative 0.0032 0.1166 1
Plasmodium falciparum transketolase 0.0021 0.0495 1
Schistosoma mansoni family M14 non-peptidase homologue (M14 family) 0.0042 0.1678 0.1375
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Echinococcus granulosus transketolase 0.0032 0.1166 0.0844
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0042 0.1678 1
Echinococcus multilocularis cytosolic carboxypeptidase protein 5 0.0042 0.1678 0.1375
Onchocerca volvulus 0.0189 1 1
Schistosoma mansoni transketolase 0.0032 0.1166 0.0844
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Schistosoma mansoni peptidase 0.0042 0.1678 0.1375
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0042 0.1678 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Trypanosoma cruzi Carboxypeptidase-like protein 0.0042 0.1678 1
Wolbachia endosymbiont of Brugia malayi transketolase 0.0032 0.1166 1
Leishmania major transketolase 0.0032 0.1166 0.6139
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Loa Loa (eye worm) zinc carboxypeptidase 0.0042 0.1678 0.1817
Entamoeba histolytica transketolase, putative 0.0032 0.1166 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Treponema pallidum transketolase 0.0021 0.0495 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Trichomonas vaginalis carboxypeptidase regulatory region-containing protein, putative 0.0029 0.0983 0.4128
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0071 0.3332 0.4082
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Plasmodium vivax hypothetical protein, conserved 0.0042 0.1678 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0042 0.1678 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0189 1 1
Onchocerca volvulus 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.7652 1
Toxoplasma gondii flagellar/basal body protein 0.0042 0.1678 1
Echinococcus multilocularis Zinc carboxypeptidase family protein 0.0042 0.1678 0.1375
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0042 0.1678 1
Onchocerca volvulus Carboxypeptidase D homolog 0.0071 0.3332 0.3332
Toxoplasma gondii transketolase 0.0032 0.1166 0.6139
Trypanosoma brucei transketolase, putative 0.0032 0.1166 0.6139
Echinococcus multilocularis transketolase 0.0032 0.1166 0.0844
Loa Loa (eye worm) hypothetical protein 0.0029 0.0983 0.0866
Loa Loa (eye worm) hypothetical protein 0.0032 0.1166 0.1115
Echinococcus granulosus cytosolic carboxypeptidase 1 0.0042 0.1678 0.1375
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Echinococcus multilocularis transketolase 0.0032 0.1166 0.0844
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0042 0.1678 1
Schistosoma mansoni peptidase 0.0042 0.1678 0.1375
Onchocerca volvulus 0.0042 0.1678 0.1678
Schistosoma mansoni hypothetical protein 0.0042 0.1678 0.1375
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0042 0.1678 1
Schistosoma mansoni transketolase 0.0032 0.1166 0.0844
Schistosoma mansoni metallocarboxypeptidase D peptidase unit 2 (M14 family) 0.0042 0.1678 0.1375
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Trypanosoma cruzi transketolase, putative 0.0032 0.1166 0.6139
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0042 0.1678 1
Echinococcus granulosus Zinc carboxypeptidase family protein 0.0042 0.1678 0.1375
Toxoplasma gondii zinc carboxypeptidase, putative 0.0042 0.1678 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0042 0.1678 0.1817
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Echinococcus multilocularis 0.0042 0.1678 0.1375
Echinococcus granulosus transketolase 0.0032 0.1166 0.0844
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0042 0.1678 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0042 0.1678 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Entamoeba histolytica transketolase, putative 0.0021 0.0495 0.1768
Onchocerca volvulus 0.0042 0.1678 0.1678
Brugia malayi Zinc carboxypeptidase family protein 0.0071 0.3332 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0042 0.1678 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0042 0.1678 1
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0042 0.1678 1
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0032 0.1166 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1678 0.1817
Brugia malayi Zinc carboxypeptidase family protein 0.0042 0.1678 0.4451
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0042 0.1678 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0042 0.1678 1
Brugia malayi Zinc carboxypeptidase family protein 0.0071 0.3332 1
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0042 0.1678 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0032 0.1166 1
Onchocerca volvulus 0.0189 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 950 nM Inhibition of human transketolase in HCT116 cells ChEMBL. 18267359
EC50 (binding) = 950 nM Inhibition of human transketolase in HCT116 cells ChEMBL. 18267359
Kd (binding) = 40 nM Inhibition of transketolase (unknown origin) by TPPK/apo-TK coupled assay ChEMBL. 18267359
Kd (binding) = 40 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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