Detailed information for compound 1035725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 212.203 | Formula: C9H12N2O4
  • H donors: 2 H acceptors: 3 LogP: -0.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cn([C@H]2C[C@H](CO2)O)c(=O)[nH]c1=O
  • InChi: 1S/C9H12N2O4/c1-5-3-11(9(14)10-8(5)13)7-2-6(12)4-15-7/h3,6-7,12H,2,4H2,1H3,(H,10,13,14)/t6-,7-/m1/s1
  • InChiKey: IVRVAANQRDJDJX-RNFRBKRXSA-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
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium hominis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126920 All targets in OG5_126920
Loa Loa (eye worm) thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Chlamydia trachomatis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania major thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium yoelii Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Entamoeba histolytica Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum ko:K00943 dTMP kinase [EC2.7.4.9], putative Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma mansoni thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium berghei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania donovani thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Onchocerca volvulus Putative thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Babesia bovis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Neospora caninum Thymidylate kinase, related Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Treponema pallidum thymidylate kinase (tmk) Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei gambiense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Cryptosporidium parvum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma congolense thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania mexicana thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Toxoplasma gondii thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Schistosoma japonicum Thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus multilocularis thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania infantum thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Wolbachia endosymbiont of Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium ulcerans thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Theileria parva thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Echinococcus granulosus thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Candida albicans Thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium falciparum thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Leishmania braziliensis thymidylate kinase-like protein Get druggable targets OG5_126920 All targets in OG5_126920
Brugia malayi thymidylate kinase Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma cruzi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trypanosoma brucei thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Giardia lamblia CDC8 Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium vivax thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) Get druggable targets OG5_126920 All targets in OG5_126920
Plasmodium knowlesi thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
Trichomonas vaginalis thymidylate kinase, putative Get druggable targets OG5_126920 All targets in OG5_126920
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0105 0.5767 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.006 0.2131 0.3696
Leishmania major protein kinase, putative 0.006 0.2131 0.3696
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.006 0.2131 0.0428
Mycobacterium ulcerans thymidylate kinase 0.0087 0.4267 0.7856
Trypanosoma brucei cytochrome P450, putative 0.0095 0.4895 0.7704
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0062 0.2243 0.1193
Leishmania major cytochrome p450-like protein 0.0058 0.1969 0.3415
Loa Loa (eye worm) hypothetical protein 0.0059 0.2018 0.1881
Brugia malayi Cytochrome P450 family protein 0.0095 0.4895 0.3643
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0095 0.4895 1
Leishmania major protein kinase, putative 0.006 0.2131 0.3696
Loa Loa (eye worm) cytochrome P450 family protein 0.0095 0.4895 0.4807
Leishmania major cytochrome p450-like protein 0.0058 0.1969 0.3415
Echinococcus multilocularis thymidylate kinase 0.0087 0.4267 0.7254
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0087 0.4267 1
Trypanosoma cruzi thymidylate kinase, putative 0.0087 0.4267 0.74
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2537 0.1495
Giardia lamblia CDC8 0.0087 0.4267 0.5876
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0105 0.5767 0.5694
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.2243 0.0341
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.2243 0.3546
Loa Loa (eye worm) cytochrome P450 family protein 0.0158 1 1
Schistosoma mansoni serine/threonine protein kinase 0.006 0.2131 0.0428
Schistosoma mansoni thymidylate kinase 0.0087 0.4267 0.6052
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.2537 0.2409
Loa Loa (eye worm) cytochrome P450 0.0058 0.1969 0.1831
Leishmania major thymidylate kinase-like protein 0.0087 0.4267 0.74
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0105 0.5767 1
Chlamydia trachomatis thymidylate kinase 0.0087 0.4267 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.006 0.2131 0.1997
Plasmodium falciparum thymidylate kinase 0.0087 0.4267 1
Schistosoma mansoni serine/threonine protein kinase 0.0105 0.5767 1
Schistosoma mansoni thymidylate kinase 0.0087 0.4267 0.6052
Trypanosoma cruzi cytochrome P450, putative 0.0095 0.4895 0.8488
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0105 0.5767 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0058 0.1969 0.3415
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.1969 0.3415
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0087 0.4267 0.5
Echinococcus multilocularis dual specificity protein kinase clk2 0.006 0.2131 0.3342
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0087 0.4267 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.5767 1
Brugia malayi MAP kinase sur-1 0.0105 0.5767 0.4729
Toxoplasma gondii thymidylate kinase 0.0087 0.4267 0.6052
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0105 0.5767 1
Echinococcus granulosus cytochrome P450 2K1 0.0058 0.1969 0.3044
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.2537 0.0707
Brugia malayi Cytochrome P450 family protein 0.0095 0.4895 0.3643
Echinococcus granulosus hypothetical protein 0.0059 0.2018 0.3134
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.1907 0.1768
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.006 0.2131 0.3696
Leishmania major cytochrome p450-like protein 0.0095 0.4895 0.8488
Brugia malayi thymidylate kinase 0.0087 0.4267 0.2862
Echinococcus multilocularis mitogen activated protein kinase 3 0.0105 0.5767 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0105 0.5767 1
Echinococcus granulosus mitogen activated protein kinase 0.0105 0.5767 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0058 0.1969 0.3415
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.5767 1
Trypanosoma cruzi cytochrome P450, putative 0.0095 0.4895 0.8488
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.006 0.2131 0.3696
Plasmodium vivax thymidylate kinase, putative 0.0087 0.4267 1
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.5767 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.006 0.2131 0.3696
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.006 0.2131 0.0428
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.2243 0.3546
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0105 0.5767 1
Echinococcus granulosus dual specificity protein kinase clk2 0.006 0.2131 0.3342
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.2537 0.4084
Trichomonas vaginalis thymidylate kinase, putative 0.0087 0.4267 0.5876
Trichomonas vaginalis CMGC family protein kinase 0.0105 0.5767 1
Trichomonas vaginalis thymidylate kinase, putative 0.0087 0.4267 0.5876
Entamoeba histolytica Thymidylate kinase, putative 0.0087 0.4267 1
Schistosoma mansoni hypothetical protein 0.0087 0.4267 0.6052
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.1969 0.3415
Loa Loa (eye worm) thymidylate kinase 0.0087 0.4267 0.4169
Echinococcus granulosus mitogen activated protein kinase 3 0.0105 0.5767 1
Trypanosoma brucei thymidylate kinase, putative 0.0087 0.4267 0.6052
Brugia malayi Protein kinase domain containing protein 0.006 0.2131 0.0202
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0062 0.2243 0.389
Onchocerca volvulus Putative thymidylate kinase 0.0087 0.4267 0.5
Schistosoma mansoni serine/threonine protein kinase 0.006 0.2131 0.0428
Giardia lamblia Kinase, CMGC MAPK 0.0105 0.5767 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0095 0.4895 0.4807
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0105 0.5767 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.2537 0.1495
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0105 0.5767 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.2537 0.4084
Echinococcus granulosus thymidylate kinase 0.0087 0.4267 0.7254
Trypanosoma brucei thymidylate kinase, putative 0.0087 0.4267 0.6052
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.2243 0.0722
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.2243 0.0937
Trypanosoma cruzi thymidylate kinase, putative 0.0087 0.4267 0.74
Echinococcus multilocularis 0.0059 0.2018 0.3134
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.006 0.2131 0.0428
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.2243 0.0937
Echinococcus multilocularis mitogen activated protein kinase 0.0105 0.5767 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.2537 0.4399
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2537 0.4399
Trypanosoma brucei protein kinase, putative 0.0105 0.5767 1
Echinococcus multilocularis 0.0058 0.1969 0.3044
Treponema pallidum thymidylate kinase (tmk) 0.0087 0.4267 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2537 0.4399
Loa Loa (eye worm) CYP4Cod1 0.0095 0.4895 0.4807

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 91 ug ml-1 Inhibition of human mitochondrial TK2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 21664010
IC50 (binding) = 200 ug ml-1 Inhibition of human recombinant cytosolic TK1 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 21664010
IC50 (binding) >= 200 ug ml-1 Inhibition of Drosophila melanogaster deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting ChEMBL. 21664010
Ki (binding) = 18 uM Inhibition of Mycobacterium tuberculosis Thymidylate kinase ChEMBL. 21664010

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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