Detailed information for compound 344888

Basic information

Technical information
  • TDR Targets ID: 344888
  • Name: (1-amino-1-phosphonohexyl)phosphonic acid
  • MW: 261.15 | Formula: C6H17NO6P2
  • H donors: 5 H acceptors: 6 LogP: -4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC(P(=O)(O)O)(P(=O)(O)O)N
  • InChi: 1S/C6H17NO6P2/c1-2-3-4-5-6(7,14(8,9)10)15(11,12)13/h2-5,7H2,1H3,(H2,8,9,10)(H2,11,12,13)
  • InChiKey: SAJOHMPTNBCJQU-UHFFFAOYSA-N  

Network

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Synonyms

  • (1-amino-1-phosphono-hexyl)phosphonic acid
  • (1-azanyl-1-phosphono-hexyl)phosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References
Trypanosoma cruzi farnesyl pyrophosphate synthase Curated by TDR Targets No references
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative Curated by TDR Targets No 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
Loa Loa (eye worm) polyprenyl synthetase 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
Mycobacterium ulcerans geranylgeranyl 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
Leishmania major 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
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 diphosphate 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 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
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 knowlesi geranylgeranyl pyrophosphate synthase, 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
Babesia bovis farnesyl pyrophosphate synthetase, 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 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

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
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0372 0.5 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0372 0.5 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0372 0.5 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0372 0.5 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0372 0.5 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0372 0.5 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0372 0.5 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0372 0.5 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0372 0.5 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0372 0.5 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0372 0.5 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0372 0.5 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0372 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.382 uM Inhibitory concentration against trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS) ChEMBL. 16143525
IC50 (binding) = 0.382 uM Inhibitory concentration against trypanosoma cruzi farnesyl pyrophosphate synthase (TcFPPS) ChEMBL. 16143525
IC50 (functional) = 77 uM Inhibitory concentration against growth of trypanosoma cruzi amastigotes ChEMBL. 16143525
IC50 (functional) = 77 uM Inhibitory concentration against growth of trypanosoma cruzi amastigotes ChEMBL. 16143525
IC50 (functional) > 100 uM Inhibitory concentration against growth of trypanosoma cruzi epimastigotes ChEMBL. 16143525
IC50 (functional) > 100 uM Inhibitory concentration against growth of trypanosoma cruzi epimastigotes ChEMBL. 16143525

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 46630  
Annotator: millerja@u.washington.edu Comment: Compound structure in Scheme 1 of referenced publication References: 11300872 15164969 16143525
growth (GO:0040007) decreased (PATO:0000468) amastigote (BTO:0000062) inferred from in vitro culture assay (ECO:0000182) Trypanosoma cruzi 51685  
Annotator: millerja@u.washington.edu Comment: Compound structure in Scheme 1 of referenced publication References: 11300872 15164969 16143525
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 46630  
Annotator: millerja@u.washington.edu Comment: References: 11435429 16143525
catalytic activity (GO:0003824) decreased (PATO:0000468) inferred from enzyme inhibition (ECO:0000184) Trypanosoma cruzi 51685  
Annotator: millerja@u.washington.edu Comment: References: 11435429 16143525

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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