Detailed information for compound 514414

Basic information

Technical information
  • TDR Targets ID: 514414
  • Name: [2-(cyclohexylamino)-1-phosphonoethyl]phospho nic acid
  • MW: 287.187 | Formula: C8H19NO6P2
  • H donors: 5 H acceptors: 6 LogP: -3.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OP(=O)(C(P(=O)(O)O)CNC1CCCCC1)O
  • InChi: 1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
  • InChiKey: OAHUDYBQKIUBMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

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

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 pyrophosphate 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
Theileria parva farnesyl pyrophosphate synthetase, putative 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
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
Leishmania mexicana farnesyl 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
Trypanosoma cruzi 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
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
Trichomonas vaginalis 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
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 diphosphate 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 donovani farnesyl 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
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
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
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0248 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0062 0.1471 0.0926
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0062 0.1471 0.1471
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0248 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0062 0.1471 0.1471
Echinococcus granulosus geminin 0.0205 0.8052 0.7928
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0062 0.1471 0.1471
Leishmania major farnesyl pyrophosphate synthase 0.0248 1 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0095 0.2958 0.2508
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0062 0.1471 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0033 0.0097 0.0097
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0095 0.2958 0.2958
Loa Loa (eye worm) hypothetical protein 0.0095 0.2958 0.2958
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0062 0.1471 0.0926
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 1
Loa Loa (eye worm) transcription factor SMAD2 0.0145 0.5257 0.5257
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0062 0.1471 0.1471
Schistosoma mansoni glutathione synthetase 0.0062 0.1471 0.0926
Loa Loa (eye worm) polyprenyl synthetase 0.0248 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 0.1744
Toxoplasma gondii hypothetical protein 0.0033 0.0097 0.0097
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.1454 0.0908
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0062 0.1471 0.4803
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 0.1744
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0248 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0248 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0095 0.2958 0.2508
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0095 0.2958 0.2958
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0062 0.1471 0.0926
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0248 1 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0062 0.1471 0.1471
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 0.2958
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0095 0.2958 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0095 0.2958 1
Schistosoma mansoni hypothetical protein 0.0205 0.8052 0.7928
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0062 0.1471 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0062 0.1471 0.1471
Brugia malayi Probable ClpP-like protease 0.0095 0.2958 0.2958
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0062 0.1471 0.0926
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.1454 0.0908
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0248 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0248 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0062 0.1471 0.0926
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0248 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0248 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0248 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0248 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0095 0.2958 0.2508
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.1454 0.4744
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0062 0.1471 0.1471
Schistosoma mansoni hypothetical protein 0.0205 0.8052 0.7928
Brugia malayi MH2 domain containing protein 0.0145 0.5257 0.5257
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0062 0.1471 0.0926
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0248 1 1
Leishmania major polyprenyl synthase, putative 0.0062 0.1471 0.1471
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0033 0.0097 0.0097
Echinococcus multilocularis geminin 0.0205 0.8052 0.7928
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0062 0.1471 0.002
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0062 0.1471 0.1471
Brugia malayi hypothetical protein 0.0044 0.0601 0.0601
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0248 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0095 0.2958 0.2958
Schistosoma mansoni trans-prenyltransferase 0.0062 0.1471 0.0926
Treponema pallidum octaprenyl-diphosphate synthase 0.0062 0.1471 0.4803
Loa Loa (eye worm) MH2 domain-containing protein 0.0145 0.5257 0.5257
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0062 0.1471 0.0926
Brugia malayi Polyprenyl synthetase family protein 0.0062 0.1471 0.1471
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0062 0.1471 0.1471
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0248 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0062 0.1471 1
Giardia lamblia Farnesyl diphosphate synthase 0.0248 1 0.5
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0062 0.1471 0.1471
Leishmania major solanesyl-diphosphate synthase, putative 0.0062 0.1471 0.1471
Trypanosoma cruzi polyprenyl synthase, putative 0.0062 0.1471 0.1471
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0062 0.1471 0.1471
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0062 0.1471 0.002
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0062 0.1471 0.002
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0248 1 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 36.3 % Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells at 10 uM ChEMBL. 18096393
GI (functional) = 36.3 % Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells at 10 uM ChEMBL. 18096393
IC50 (binding) = 0.013 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (binding) = 0.013 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (binding) = 0.337 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (binding) = 0.337 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (functional) = 57.3 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells ChEMBL. 18096393
IC50 (functional) = 57.3 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells ChEMBL. 18096393
IC50 (binding) = 77.4 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393
IC50 (binding) = 77.4 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393

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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