Detailed information for compound 514385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.15 | Formula: C6H17NO6P2
  • H donors: 5 H acceptors: 6 LogP: -4.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NCC(P(=O)(O)O)P(=O)(O)O)C
  • InChi: 1S/C6H17NO6P2/c1-3-5(2)7-4-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)
  • InChiKey: BDBDLQIJTHDVGZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Toxoplasma gondii polyprenyl synthetase superfamily protein Starlite/ChEMBL References
Trypanosoma cruzi solanesyl-diphosphate synthase 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
Echinococcus multilocularis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_126937 All targets in OG5_126937
Plasmodium yoelii 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
Plasmodium knowlesi 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
Theileria parva farnesyl pyrophosphate synthetase, 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 falciparum geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma congolense 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
Mycobacterium ulcerans geranylgeranyl 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
Leishmania infantum solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Neospora caninum hypothetical protein Get druggable targets OG5_126937 All targets in OG5_126937
Leishmania major 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
Schistosoma mansoni trans-prenyltransferase Get druggable targets OG5_126937 All targets in OG5_126937
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) Get druggable targets OG5_126937 All targets in OG5_126937
Echinococcus granulosus farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum Decaprenyl-diphosphate synthase subunit 1, putative Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma brucei gambiense farnesyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Neospora caninum hypothetical protein Get druggable targets OG5_127590 All targets in OG5_127590
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase Get druggable targets OG5_126937 All targets in OG5_126937
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 Get druggable targets OG5_126937 All targets in OG5_126937
Cryptosporidium hominis 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
Babesia bovis farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium vivax octaprenyl pyrophosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Candida albicans trans-hexaprenyltranstransferase Get druggable targets OG5_126937 All targets in OG5_126937
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma brucei gambiense farnesyl pyrophosphate synthetase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC1 (polyprenyl pyrophosphate synthetase) Get druggable targets OG5_126937 All targets in OG5_126937
Toxoplasma gondii polyprenyl synthetase superfamily protein Get druggable targets OG5_126937 All targets in OG5_126937
Plasmodium falciparum octaprenyl pyrophosphate synthase Get druggable targets OG5_126937 All targets in OG5_126937
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 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
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Cryptosporidium parvum long chain fatty acyl diphosphate synthase Get druggable targets OG5_126937 All targets in OG5_126937
Plasmodium knowlesi octaprenyl pyrophosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Cryptosporidium parvum putative farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania braziliensis solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Brugia malayi Polyprenyl synthetase family protein Get druggable targets OG5_126937 All targets in OG5_126937
Leishmania major solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Leishmania donovani farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Babesia bovis polyprenyl synthetase superfamily protein Get druggable targets OG5_126937 All targets in OG5_126937
Trichomonas vaginalis geranylgeranyl diphosphate 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
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Plasmodium vivax geranylgeranyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Plasmodium yoelii Polyprenyl synthetase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 Get druggable targets OG5_126937 All targets in OG5_126937
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 Get druggable targets OG5_126937 All targets in OG5_126937
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Theileria parva prenyl transferase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Leishmania braziliensis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania mexicana farnesyl synthetase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma cruzi solanesyl-diphosphate synthase Get druggable targets OG5_126937 All targets in OG5_126937
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma japonicum ko:K00810 similar to prenyl diphosphate synthase, subunit 1 [EC:2.5.1.-], putative Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 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 brucei solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Plasmodium berghei octaprenyl pyrophosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Trypanosoma cruzi solanesyl-diphosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_126937 All targets in OG5_126937
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative solanesyl-diphosphate synthase 363 aa 362 aa 18.5 %

Obtained from network model

Ranking Plot


Putative Targets List


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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.112 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (binding) = 0.112 uM Inhibition of Toxoplasma gondii FPPS ChEMBL. 18096393
IC50 (binding) = 0.944 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (binding) = 0.944 uM Inhibition of Trypanosoma cruzi FPPS ChEMBL. 18096393
IC50 (binding) = 1.98 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393
IC50 (binding) = 1.98 uM Inhibition of Trypanosoma cruzi SPPS ChEMBL. 18096393
IC50 (functional) > 50 uM Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells ChEMBL. 18096393
IC50 (functional) > 50 uM Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells ChEMBL. 18096393
IC50 (functional) > 100 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells ChEMBL. 18096393
IC50 (functional) > 100 uM Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells 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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