Detailed information for compound 514456

Basic information

Technical information
  • TDR Targets ID: 514456
  • Name: [2-(tert-butylamino)-1-phosphonoethyl]phospho nic acid
  • MW: 261.15 | Formula: C6H17NO6P2
  • H donors: 5 H acceptors: 6 LogP: -4.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCC(P(=O)(O)O)P(=O)(O)O)(C)C
  • InChi: 1S/C6H17NO6P2/c1-6(2,3)7-4-5(14(8,9)10)15(11,12)13/h5,7H,4H2,1-3H3,(H2,8,9,10)(H2,11,12,13)
  • InChiKey: XGRIOZQTBVXIFW-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-(tert-butylamino)-1-phosphono-ethyl]phosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Toxoplasma gondii polyprenyl synthetase superfamily protein Starlite/ChEMBL References
Trypanosoma cruzi farnesyl pyrophosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania mexicana farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania braziliensis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Giardia lamblia Farnesyl diphosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Brugia malayi Polyprenyl synthetase family protein Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium berghei geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma mansoni farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma congolense farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma brucei gambiense farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania infantum farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium yoelii farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Toxoplasma gondii polyprenyl synthetase superfamily protein Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania major farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Neospora caninum hypothetical protein Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
Theileria parva farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus multilocularis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Echinococcus granulosus farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium parvum putative farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium hominis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590

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
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0279 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0157 0.3438 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0157 0.3438 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0279 1 1
Schistosoma mansoni trans-prenyltransferase 0.0157 0.3438 0.3438
Leishmania major solanesyl-diphosphate synthase, putative 0.0157 0.3438 0.3438
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0279 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0157 0.3438 0.3438
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0279 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0279 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0279 1 1
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0157 0.3438 0.3438
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0279 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0279 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0157 0.3438 0.3438
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0157 0.3438 1
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0157 0.3438 0.3438
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0279 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0157 0.3438 0.3438
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0157 0.3438 0.3438
Giardia lamblia Farnesyl diphosphate synthase 0.0279 1 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0279 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0094 0 0.5
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0157 0.3438 0.3438
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0157 0.3438 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0094 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0279 1 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0279 1 1
Leishmania major farnesyl pyrophosphate synthase 0.0279 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0279 1 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0279 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0279 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0279 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0157 0.3438 0.3438

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.286 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (binding) = 0.286 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (binding) = 1.21 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (binding) = 1.21 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (functional) = 10 uM Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells ChEMBL. 18096393
IC50 (functional) = 10 uM Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells ChEMBL. 18096393
IC50 (functional) = 42.84 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells ChEMBL. 18096393
IC50 (functional) = 42.84 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells ChEMBL. 18096393
IC50 (binding) = 59.8 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393
IC50 (binding) = 59.8 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 18096393

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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