Detailed information for compound 201201

Basic information

Technical information
  • TDR Targets ID: 201201
  • Name: [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1, 3-dioxolan-4-yl]methyl dihydrogen phosphate
  • MW: 271.162 | Formula: C7H14NO8P
  • H donors: 4 H acceptors: 5 LogP: -2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H]1OC(O[C@@H]1COP(=O)(O)O)(C)C
  • InChi: 1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
  • InChiKey: DVFAQEVWJBLFDS-RFZPGFLSSA-N  

Network

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Synonyms

  • [(4R,5R)-5-[(hydroxyamino)-oxomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Ovis aries 6-phosphogluconate dehydrogenase, decarboxylating Starlite/ChEMBL References
Homo sapiens phosphogluconate dehydrogenase Starlite/ChEMBL References
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 Get druggable targets OG5_127175 All targets in OG5_127175
Treponema pallidum 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative Get druggable targets OG5_127175 All targets in OG5_127175
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 Get druggable targets OG5_127175 All targets in OG5_127175
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Plasmodium berghei 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Candida albicans similar to S. cerevisiae GND1 (YHR183W) and GND2 (YGR256W) 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Plasmodium yoelii 6-phosphogluconate dehydrogenase, decarboxylating Get druggable targets OG5_127175 All targets in OG5_127175
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative Get druggable targets OG5_127175 All targets in OG5_127175
Neospora caninum 6-phosphogluconate dehydrogenase, decarboxylating (EC 1.1.1.44), related Get druggable targets OG5_127175 All targets in OG5_127175
Echinococcus granulosus 6 phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating Get druggable targets OG5_127175 All targets in OG5_127175
Trypanosoma brucei gambiense 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Trypanosoma congolense 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Loa Loa (eye worm) pgd protein Get druggable targets OG5_127175 All targets in OG5_127175
Schistosoma japonicum ko:K00033 6-phosphogluconate dehydrogenase [EC1.1.1.44], putative Get druggable targets OG5_127175 All targets in OG5_127175
Echinococcus multilocularis 6 phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Babesia bovis 6-phosphogluconate dehydrogenase, putative Get druggable targets OG5_127175 All targets in OG5_127175
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating Get druggable targets OG5_127175 All targets in OG5_127175
Leishmania braziliensis 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Plasmodium knowlesi 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Leishmania mexicana 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative Get druggable targets OG5_127175 All targets in OG5_127175
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 Get druggable targets OG5_127175 All targets in OG5_127175
Toxoplasma gondii 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating Get druggable targets OG5_127175 All targets in OG5_127175
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Schistosoma mansoni 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Candida albicans similar to S. cerevisiae GND1 (YHR183W) and GND2 (YGR256W) 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Chlamydia trachomatis 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Leishmania donovani 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175
Toxoplasma gondii 6-phosphogluconate dehydrogenase Get druggable targets OG5_127175 All targets in OG5_127175
Neospora caninum 6-phosphogluconate dehydrogenase, decarboxylating (EC 1.1.1.44), related Get druggable targets OG5_127175 All targets in OG5_127175
Theileria parva 6-phosphogluconate dehydrogenase, putative Get druggable targets OG5_127175 All targets in OG5_127175
Leishmania infantum 6-phosphogluconate dehydrogenase, decarboxylating, putative Get druggable targets OG5_127175 All targets in OG5_127175

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 6-phosphogluconate dehydrogenase, decarboxylating   483 aa 469 aa 69.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0218 1 0.5
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0218 1 0.5
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0218 1 0.5
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0218 1 0.5
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0218 1 0.5
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0218 1 0.5
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0218 1 0.5
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0218 1 0.5
Loa Loa (eye worm) pgd protein 0.0218 1 0.5
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0218 1 1
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0218 1 0.5
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0218 1 0.5
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0218 1 0.5
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0218 1 0.5
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0218 1 0.5
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0218 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 330 uM Antitrypanosomal activity against Trypanosoma brucei BS427 after 48 hrs by Alamar blue assay ChEMBL. 20666371
IC50 (functional) > 111 uM In vitro antiparasitic activity was determined against Leishmania donovani ChEMBL. 15189039
IC50 (functional) > 111 uM In vitro antiparasitic activity was determined against Leishmania donovani ChEMBL. 15189039
IC50 (functional) > 184 uM In vitro antiparasitic activity was determined against Plasmodium falciparum ChEMBL. 15189039
IC50 (functional) > 184 uM In vitro antiparasitic activity was determined against Plasmodium falciparum ChEMBL. 15189039
IC50 (functional) > 332 uM In vitro antiparasitic activity was determined against Trypanosoma brucei ChEMBL. 15189039
IC50 (functional) > 332 uM In vitro antiparasitic activity was determined against Trypanosoma cruzi ChEMBL. 15189039
IC50 (functional) > 332 uM In vitro cytotoxic activity of the compound was determined against L6 cells ChEMBL. 15189039
IC50 (functional) > 332 uM In vitro antiparasitic activity was determined against Trypanosoma brucei ChEMBL. 15189039
IC50 (functional) > 332 uM In vitro antiparasitic activity was determined against Trypanosoma cruzi ChEMBL. 15189039
IC50 (binding) = 3000 uM Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose phosphate isomerase expressed in Escherichia coli BL21(DE3) after 3 hrs ChEMBL. 21236668
Ki (binding) = 0.035 uM Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli ChEMBL. 15189039
Ki (binding) = 0.035 uM Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli ChEMBL. 15189039
Ki (binding) = 0.035 uM Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase ChEMBL. 21236668
Ki (binding) = 1.1 uM Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver ChEMBL. 15189039
Ki (binding) = 1.1 uM Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver ChEMBL. 15189039
Ki (binding) = 1.1 uM Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy ChEMBL. 20598892
Ki (binding) = 1.1 uM Inhibition of sheep 6PGDH ChEMBL. 20666371
Ratio (binding) = 31.4 Selectivity ratio of inhibition constant of compound against 6-phosphogluconate dehydrogenase of sheep to 6-phosphogluconate dehydrogenase of trypanosoma brucei ChEMBL. 15189039

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

2 literature references were collected for this gene.

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