Detailed information for compound 335808

Basic information

Technical information
  • TDR Targets ID: 335808
  • Name: [2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-ph osphonoethyl]-hydroxyphosphinate
  • MW: 311.165 | Formula: C9H15NO7P2
  • H donors: 4 H acceptors: 7 LogP: -2.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc[n+](c1)CC(P(=O)(O)O)(P(=O)(O)[O-])O
  • InChi: 1S/C9H15NO7P2/c1-2-8-4-3-5-10(6-8)7-9(11,18(12,13)14)19(15,16)17/h3-6,11H,2,7H2,1H3,(H3-,12,13,14,15,16,17)
  • InChiKey: HVSBCPCHSZCYEN-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(3-ethylpyridin-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]-hydroxy-phosphinate
  • [2-(3-ethyl-1-pyridin-1-iumyl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Leishmania donovani farnesyl pyrophosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus 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
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
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) 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
Neospora caninum hypothetical protein 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 parvum putative 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
Leishmania braziliensis 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
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 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
Leishmania infantum 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
Trypanosoma congolense 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
Trypanosoma brucei farnesyl 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
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
Leishmania mexicana farnesyl 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
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
Giardia lamblia Farnesyl 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 vivax geranylgeranyl 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

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 farnesyl pyrophosphate synthase 0.0124 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0124 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0031 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0124 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0124 1 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0124 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0124 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0124 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0031 0 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0031 0 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0031 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0124 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0031 0 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0124 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0124 1 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0124 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0124 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0124 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0031 0 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0124 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0124 1 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0124 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.4 uM Effective concentration of the compound against human Gamma delta T cells ChEMBL. 15828834
IC50 (functional) uM In vitro inhibitory concentration against bone resorption in 17 day old fetal mouse metatarsals; ND = Not Determined ChEMBL. 15828834
IC50 (functional) 0 uM In vitro inhibitory concentration against bone resorption in 17 day old fetal mouse metatarsals; ND = Not Determined ChEMBL. 15828834
IC50 (functional) = 5.6 uM Inhibitory concentration of the compound against Dictyostelium discoideum cell growth ChEMBL. 15828834
IC50 (functional) = 5.6 uM Inhibitory concentration of the compound against Dictyostelium discoideum cell growth ChEMBL. 15828834
IC50 (functional) = 45.8 uM Antiproliferative activity against human SF-268 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 45.8 uM Antiproliferative activity against human SF-268 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 50.7 uM Antiproliferative activity against human MCF7 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 50.7 uM Antiproliferative activity against human MCF7 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 71.7 uM Antiproliferative activity against human NCI-H460 cell line by MTT assay ChEMBL. 16970405
IC50 (functional) = 71.7 uM Antiproliferative activity against human NCI-H460 cell line by MTT assay ChEMBL. 16970405
Ki (binding) = 20 nM Binding affinity towards Farnesyl diphosphate synthase from leishmania major ChEMBL. 15828834
Ki (binding) = 20 nM Binding affinity towards Farnesyl diphosphate synthase from leishmania major ChEMBL. 15828834

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Dictyostelium discoideum ChEMBL23 15828834

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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