Detailed information for compound 1732728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.196 | Formula: C9H18N2O7P2
  • H donors: 5 H acceptors: 7 LogP: -3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1cc[n+](c1)CC(P(=O)(O)O)(P(=O)(O)[O-])O
  • InChi: 1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)
  • InChiKey: JCMWHMYRNYPQAZ-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
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei 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
Loa Loa (eye worm) polyprenyl synthetase 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
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 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
Leishmania braziliensis 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
Trypanosoma congolense 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
Brugia malayi Polyprenyl synthetase family protein 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
Echinococcus granulosus 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
Theileria parva farnesyl pyrophosphate synthetase, putative 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
Plasmodium vivax geranylgeranyl pyrophosphate synthase 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
Neospora caninum hypothetical protein 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
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
Leishmania major farnesyl pyrophosphate 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
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate 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
Trichomonas vaginalis geranylgeranyl diphosphate 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
Plasmodium yoelii farnesyl pyrophosphate synthase 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
Mycobacterium ulcerans 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
Cryptosporidium hominis 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
Leishmania infantum 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

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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0447 0.0026 0.0026
Echinococcus granulosus acetylcholinesterase 0.2645 1 1
Onchocerca volvulus 0.0447 0.0026 0.5
Onchocerca volvulus 0.0447 0.0026 0.5
Echinococcus granulosus acetylcholinesterase 0.2645 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0447 0.0026 0.5
Onchocerca volvulus 0.0447 0.0026 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0447 0.0026 0.0026
Schistosoma mansoni acetylcholinesterase 0.0447 0.0026 0.0026
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0447 0.0026 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0447 0.0026 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.121 0.3489 0.3472
Echinococcus multilocularis acetylcholinesterase 0.2645 1 1
Echinococcus multilocularis carboxylesterase 5A 0.2645 1 1
Loa Loa (eye worm) carboxylesterase 0.2645 1 1
Onchocerca volvulus 0.0447 0.0026 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0447 0.0026 0.0026
Trichomonas vaginalis spcc417.12 protein, putative 0.0447 0.0026 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0447 0.0026 0.0026
Loa Loa (eye worm) acetylcholinesterase 1 0.2645 1 1
Schistosoma mansoni gliotactin 0.0447 0.0026 0.0026
Onchocerca volvulus 0.0447 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.2645 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 0.2325 0.2305
Echinococcus granulosus carboxylesterase 5A 0.2645 1 1
Loa Loa (eye worm) hypothetical protein 0.2645 1 1
Brugia malayi Carboxylesterase family protein 0.2645 1 1
Echinococcus multilocularis acetylcholinesterase 0.2645 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0447 0.0026 0.0026
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2645 1 1
Loa Loa (eye worm) hypothetical protein 0.0512 0.0322 0.0297
Mycobacterium ulcerans carboxylesterase, LipT 0.0447 0.0026 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0447 0.0026 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis ChEMBL. 23610597
IC50 (binding) = 0.03 uM Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis ChEMBL. 23610597
IC50 (functional) = 390 uM Inhibition of Plasmodium falciparum growth after 72 hrs by LDH assay ChEMBL. 23610597

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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