Detailed information for compound 1729373

Basic information

Technical information
  • TDR Targets ID: 1729373
  • Name: hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-ph osphonoethyl]phosphinate
  • MW: 270.117 | Formula: C6H12N2O6P2
  • H donors: 4 H acceptors: 6 LogP: -3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)[O-]
  • InChi: 1S/C6H12N2O6P2/c1-7-2-3-8(5-7)4-6(15(9,10)11)16(12,13)14/h2-3,5-6H,4H2,1H3,(H3-,9,10,11,12,13,14)
  • InChiKey: NXRHFOZZMMRPLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate
  • hydroxy-[2-(3-methyl-1-imidazol-3-iumyl)-1-phosphonoethyl]phosphinate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense 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
Trypanosoma cruzi 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
Schistosoma mansoni farnesyl pyrophosphate synthase 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
Brugia malayi Polyprenyl synthetase family protein 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
Plasmodium yoelii 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
Babesia bovis farnesyl pyrophosphate synthetase, 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
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 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
Giardia lamblia Farnesyl diphosphate 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
Cryptosporidium hominis farnesyl pyrophosphate synthase 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 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
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, 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
Echinococcus granulosus farnesyl pyrophosphate synthase 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
Loa Loa (eye worm) polyprenyl 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
Leishmania major farnesyl pyrophosphate synthase 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
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) 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
Neospora caninum hypothetical protein 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
Echinococcus multilocularis 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 berghei geranylgeranyl pyrophosphate synthase, putative 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
Echinococcus multilocularis NCK adaptor protein 0.0016 0.0085 0.0085
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0124 0.2583 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0124 0.2583 0.2631
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0124 0.2583 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0124 0.2583 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 0.2583 0.5
Schistosoma mansoni tyrosine kinase 0.0018 0.0137 0.014
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0124 0.2583 0.2583
Echinococcus granulosus tyrosine protein kinase Fyn 0.0018 0.0137 0.0137
Loa Loa (eye worm) polyprenyl synthetase 0.0031 0.044 0.1687
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 0.2583 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0018 0.0137 0.0137
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0016 0.0085 0.0086
Loa Loa (eye worm) SRC-1 0.0018 0.0137 0.0514
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0031 0.044 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.044
Echinococcus multilocularis growth factor receptor bound protein 2 0.0016 0.0085 0.0085
Brugia malayi Variant SH3 domain containing protein 0.0016 0.0085 0.0311
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0031 0.044 0.044
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0018 0.0137 0.0137
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.044
Schistosoma mansoni growth factor receptor-bound protein 0.0016 0.0085 0.0086
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0018 0.0137 0.0137
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0016 0.0085 0.0311
Schistosoma mansoni tyrosine kinase 0.0436 0.9818 1
Schistosoma mansoni vav2 0.0012 0.0005 0.0005
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0124 0.2583 1
Schistosoma mansoni tyrosine kinase 0.0018 0.0137 0.014
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0018 0.0137 0.0137
Brugia malayi Tyrosine-protein kinase abl-1 0.0018 0.0137 0.0514
Schistosoma mansoni tyrosine kinase 0.0018 0.0137 0.014
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0018 0.0137 0.0137
Echinococcus multilocularis c src tyrosine kinase 0.0018 0.0137 0.0137
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0018 0.0137 0.0137
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0124 0.2583 1
Loa Loa (eye worm) polyprenyl synthetase 0.0124 0.2583 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0016 0.0085 0.0311
Echinococcus granulosus tyrosine protein kinase Fyn 0.0018 0.0137 0.0137
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0018 0.0137 0.0137
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 0.2583 1
Schistosoma mansoni tyrosine kinase 0.0018 0.0137 0.014
Brugia malayi Polyprenyl synthetase family protein 0.0124 0.2583 1
Schistosoma mansoni growth factor receptor-bound protein 0.0016 0.0085 0.0086
Echinococcus granulosus c src tyrosine kinase 0.0018 0.0137 0.0137
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0018 0.0137 0.0137
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0124 0.2583 1
Leishmania major farnesyl pyrophosphate synthase 0.0124 0.2583 1
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0031 0.044 0.044
Schistosoma mansoni adapter molecule crk 0.0016 0.0085 0.0086
Loa Loa (eye worm) hypothetical protein 0.0016 0.0085 0.0311
Schistosoma mansoni trans-prenyltransferase 0.0031 0.044 0.0448
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0018 0.0137 0.0137
Echinococcus granulosus tyrosine protein kinase Src64B 0.0018 0.0137 0.0137
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0031 0.044 0.1687
Echinococcus granulosus growth factor receptor bound protein 2 0.0016 0.0085 0.0085
Giardia lamblia Farnesyl diphosphate synthase 0.0124 0.2583 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0031 0.044 0.5
Schistosoma mansoni nck2/grb4 0.0016 0.0085 0.0086
Treponema pallidum octaprenyl-diphosphate synthase 0.0031 0.044 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.0448
Echinococcus granulosus NCK adaptor protein 0.0016 0.0085 0.0085
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0031 0.044 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0124 0.2583 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0124 0.2583 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0031 0.044 0.1687
Echinococcus multilocularis tyrosine protein kinase Abl 0.0018 0.0137 0.0137
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0031 0.044 0.044
Brugia malayi SRC-1 0.0018 0.0137 0.0514
Brugia malayi Polyprenyl synthetase family protein 0.0031 0.044 0.1687
Brugia malayi Variant SH3 domain containing protein 0.0016 0.0085 0.0311
Echinococcus granulosus tyrosine protein kinase Src42A 0.0018 0.0137 0.0137
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 0.2583 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0018 0.0137 0.014
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0031 0.044 1
Schistosoma mansoni glutathione synthetase 0.0031 0.044 0.0448
Brugia malayi Sex muscle abnormal protein 5 0.0016 0.0085 0.0311
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0031 0.044 0.044
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.5
Echinococcus granulosus tyrosine protein kinase Lyn 0.0018 0.0137 0.0137
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0124 0.2583 0.2583
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0018 0.0137 0.0137
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0018 0.0137 0.0137
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0.044 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0018 0.0137 0.0137

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.16 uM Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis ChEMBL. 23610597
IC50 (binding) = 0.19 uM Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis ChEMBL. 23610597
IC50 (functional) > 400 uM Inhibition of Plasmodium falciparum growth after 72 hrs by LDH assay ChEMBL. 23610597

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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