Detailed information for compound 520486

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.412 | Formula: C15H21N3OS
  • H donors: 2 H acceptors: 3 LogP: 2.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1scc(c1C)Cc1cnc(nc1N)C(C)C
  • InChi: 1S/C15H21N3OS/c1-9(2)15-17-7-11(14(16)18-15)6-12-8-20-13(4-5-19)10(12)3/h7-9,19H,4-6H2,1-3H3,(H2,16,17,18)
  • InChiKey: OOQRXXFASFGVQD-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 yoelii transketolase 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
Wolbachia endosymbiont of Brugia malayi 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
Trichomonas vaginalis 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
Plasmodium falciparum 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 berghei 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
Trichomonas vaginalis 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
Trypanosoma cruzi transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Echinococcus multilocularis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Schistosoma mansoni 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
Plasmodium vivax transketolase, putative Get druggable targets OG5_126720 All targets in OG5_126720
Schistosoma mansoni 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 braziliensis 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
Echinococcus multilocularis transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Brugia malayi transketolase Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania mexicana transketolase, putative 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
Candida albicans transketolase 1 Get druggable targets OG5_126720 All targets in OG5_126720
Neospora caninum Transketolase, related 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
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
Leishmania donovani 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
Trypanosoma brucei 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 leprae Probable transketolase Tkt (TK) Get druggable targets OG5_126720 All targets in OG5_126720
Leishmania major 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
Trypanosoma cruzi 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
Leishmania major transketolase 0.0032 0.0515 0.0515
Loa Loa (eye worm) thymidylate synthase 0.0211 0.6916 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0101 0.2951 0.2951
Echinococcus multilocularis transketolase 0.0032 0.0515 0.0745
Trypanosoma brucei transketolase, putative 0.0032 0.0515 0.0515
Brugia malayi transketolase 0.0032 0.0515 0.0745
Mycobacterium ulcerans thymidylate synthase 0.0211 0.6916 1
Echinococcus granulosus transketolase 0.0032 0.0515 0.0745
Onchocerca volvulus 0.0211 0.6916 0.5
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0032 0.0515 0.0745
Schistosoma mansoni transketolase 0.0032 0.0515 0.0745
Entamoeba histolytica transketolase, putative 0.0032 0.0515 1
Chlamydia trachomatis dihydrofolate reductase 0.0086 0.2437 1
Trypanosoma cruzi transketolase, putative 0.0032 0.0515 0.0515
Mycobacterium tuberculosis Hypothetical protein 0.0101 0.2951 0.4267
Brugia malayi hypothetical protein 0.0101 0.2951 0.4267
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0298 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0211 0.6916 1
Echinococcus granulosus thymidylate synthase 0.0211 0.6916 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0298 1 1
Mycobacterium ulcerans transketolase 0.0032 0.0515 0.0745
Trypanosoma cruzi transketolase, putative 0.0032 0.0515 0.0515
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0298 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0086 0.2437 0.3524
Giardia lamblia Transketolase 0.0021 0.0091 0.5
Trichomonas vaginalis transketolase, putative 0.0032 0.0515 0.1483
Entamoeba histolytica transketolase, putative 0.0032 0.0515 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0298 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0086 0.2437 0.3524
Echinococcus granulosus dihydrofolate reductase 0.0086 0.2437 0.3524
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0032 0.0515 0.0745
Treponema pallidum transketolase 0.0021 0.0091 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0211 0.6916 1
Toxoplasma gondii transketolase 0.0032 0.0515 0.0515
Chlamydia trachomatis transketolase 0.0032 0.0515 0.2114
Echinococcus multilocularis dihydrofolate reductase 0.0086 0.2437 0.3524
Brugia malayi thymidylate synthase 0.0211 0.6916 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0086 0.2437 0.3524
Wolbachia endosymbiont of Brugia malayi transketolase 0.0032 0.0515 1
Schistosoma mansoni dihydrofolate reductase 0.0086 0.2437 0.3524
Entamoeba histolytica transketolase, putative 0.0032 0.0515 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0298 1 1
Plasmodium falciparum transketolase 0.0021 0.0091 0.0091
Brugia malayi dihydrofolate reductase family protein 0.0086 0.2437 0.3524
Echinococcus multilocularis thymidylate synthase 0.0211 0.6916 1
Brugia malayi Dihydrofolate reductase 0.0086 0.2437 0.3524
Schistosoma mansoni transketolase 0.0032 0.0515 0.0745
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0211 0.6916 1
Entamoeba histolytica transketolase, putative 0.0021 0.0091 0.1768
Echinococcus granulosus transketolase 0.0032 0.0515 0.0745
Plasmodium vivax transketolase, putative 0.0021 0.0091 0.0091
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.2951 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0515 0.0745
Echinococcus multilocularis transketolase 0.0032 0.0515 0.0745
Loa Loa (eye worm) dihydrofolate reductase 0.0086 0.2437 0.3524

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.6 uM Inhibition of transketolase in human HCT116 cells ChEMBL. 18182286
EC50 (binding) = 2.6 uM Inhibition of transketolase in human HCT116 cells ChEMBL. 18182286
Kcat/Km (binding) = 2.4 10^-5/nM/s Ratio of kcat to Km for thiamine pyrophosphokinase (unknown origin) ChEMBL. 18182286
Kcat/Km (binding) = 2.4 10^-5/nM/s Ratio of kcat to Km for thiamine pyrophosphokinase (unknown origin) ChEMBL. 18182286
Kd (binding) = 64 nM Inhibition of apo-transketolase (unknown origin) by coupled TPPK/Apo-TK enzymatic assay ChEMBL. 18182286
Kd (binding) = 64 nM Inhibition of apo-transketolase (unknown origin) by coupled TPPK/Apo-TK enzymatic assay ChEMBL. 18182286
Kd (binding) > 500 uM Inhibition of apo-transketolase (unknown origin) ChEMBL. 18182286
Kd (binding) > 500 uM Inhibition of apo-transketolase (unknown origin) ChEMBL. 18182286

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.

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