Detailed information for compound 116214

Basic information

Technical information
  • TDR Targets ID: 116214
  • Name: 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methyla mino]ethyl phosphono hydrogen phosphate
  • MW: 385.33 | Formula: C14H29NO7P2
  • H donors: 3 H acceptors: 5 LogP: -1.07 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCOP(=O)(OP(=O)(O)O)O)CC/C=C(/CCC=C(C)C)\C
  • InChi: 1S/C14H29NO7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+
  • InChiKey: UJQJOPPVQKRHHI-NTEUORMPSA-N  

Network

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Synonyms

  • 2-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methyl-amino]ethyl phosphono hydrogen phosphate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geranylgeranyl diphosphate synthase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum octaprenyl-diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania braziliensis polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Candida albicans geranylgeranyl diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma japonicum Geranylgeranyl pyrophosphate synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma congolense Hydroxyneurosporene synthase (CrtC)/Polyprenyl synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania infantum polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Brugia malayi geranylgeranyl pyrophosphate synthetase Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_129071 All targets in OG5_129071
Echinococcus granulosus geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Schistosoma mansoni geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania donovani polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania major polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania mexicana polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071

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 geranylgeranyl diphosphate synthase 1 300 aa 317 aa 21.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0127 0.5 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0127 0.5 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.0127 0.5 0.5
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0127 0.5 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0127 0.5 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0127 0.5 0.5
Leishmania major polyprenyl synthase, putative 0.0127 0.5 0.5
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0127 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.74 uM Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase). ChEMBL. 12014956
IC50 (binding) = 0.74 uM Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase). ChEMBL. 12014956

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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