Detailed information for compound 1725799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.253 | Formula: C8H20O7P2S
  • H donors: 5 H acceptors: 7 LogP: -0.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC[S+](CC(P(=O)(O)O)P(=O)(O)O)[O-]
  • InChi: 1S/C8H20O7P2S/c1-2-3-4-5-6-18(15)7-8(16(9,10)11)17(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
  • InChiKey: WCHKELVQXQOOHC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
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
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, 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
Trypanosoma congolense 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
Cryptosporidium parvum putative 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
Brugia malayi Polyprenyl synthetase family protein 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
Leishmania donovani 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
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
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], 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
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) Get druggable targets OG5_127590 All targets in OG5_127590
Neospora caninum hypothetical protein 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
Trypanosoma cruzi 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
Leishmania major 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
Trichomonas vaginalis 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
Plasmodium berghei 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
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 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 ulcerans geranylgeranyl 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
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
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
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0451 0.3098 0.3098
Brugia malayi nuclear hormone receptor 0.0451 0.3098 0.3213
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0451 0.3098 0.3213
Loa Loa (eye worm) histone deacetylase 3 0.0733 0.9644 1
Onchocerca volvulus 0.0451 0.3098 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0451 0.3098 0.3098
Brugia malayi histone deacetylase 1 (HD1) 0.0733 0.9644 1
Loa Loa (eye worm) histone deacetylase 1 0.0733 0.9644 1
Leishmania major histone deacetylase, putative 0.0733 0.9644 1
Leishmania major histone deacetylase, putative 0.0733 0.9644 1
Brugia malayi ecdysteroid receptor 0.0451 0.3098 0.3213
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0451 0.3098 1
Brugia malayi Histone deacetylase family protein 0.0671 0.8203 0.8506
Plasmodium vivax histone deacetylase 2, putative 0.0671 0.8203 0.8506
Toxoplasma gondii histone deacetylase HDAC2 0.0733 0.9644 1
Schistosoma mansoni histone deacetylase 0.0733 0.9644 0.9644
Echinococcus multilocularis histone deacetylase 6 0.0671 0.8203 0.8203
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0451 0.3098 0.3213
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0451 0.3098 0.3213
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0451 0.3098 0.3213
Schistosoma mansoni thyroid hormone receptor 0.0451 0.3098 0.3098
Echinococcus granulosus FTZ F1 alpha 0.0451 0.3098 0.3098
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0451 0.3098 0.3098
Loa Loa (eye worm) histone deacetylase 7A 0.0671 0.8203 0.8506
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0451 0.3098 0.3098
Echinococcus granulosus histone deacetylase 3 0.0733 0.9644 0.9644
Echinococcus granulosus histone deacetylase 0.0671 0.8203 0.8203
Echinococcus multilocularis histone deacetylase 0.0671 0.8203 0.8203
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.9644 0.5
Schistosoma mansoni histone deacetylase 0.0733 0.9644 0.9644
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0451 0.3098 0.3213
Plasmodium falciparum histone deacetylase 1 0.0733 0.9644 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0451 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0353 0.0828 0.0859
Loa Loa (eye worm) hypothetical protein 0.0431 0.2625 0.2722
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0451 0.3098 0.3213
Echinococcus multilocularis ecdysone induced protein 78C 0.0451 0.3098 0.3098
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0451 0.3098 0.3098
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0451 0.3098 0.3213
Schistosoma mansoni RAR-like nuclear receptor 0.0451 0.3098 0.3098
Brugia malayi photoreceptor-specific nuclear receptor 0.0451 0.3098 0.3213
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0451 0.3098 0.3213
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0451 0.3098 0.3098
Echinococcus multilocularis histone deacetylase 3 0.0733 0.9644 0.9644
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0451 0.3098 0.3213
Echinococcus granulosus histone deacetylase 6 0.0671 0.8203 0.8203
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0451 0.3098 0.3213
Brugia malayi nuclear receptor NHR-88 0.0451 0.3098 0.3213
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0451 0.3098 0.3098
Trypanosoma cruzi histone deacetylase, putative 0.0671 0.8203 0.8506
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0451 0.3098 0.3213
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Trypanosoma brucei histone deacetylase, putative 0.0671 0.8203 0.8506
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0451 0.3098 0.3213
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0451 0.3098 0.3213
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.9644 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0451 0.3098 0.3098
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0451 0.3098 0.3213
Echinococcus multilocularis histone deacetylase 7 0.0671 0.8203 0.8203
Brugia malayi histone deacetylase 3 (HD3) 0.0733 0.9644 1
Schistosoma mansoni thyroid hormone receptor 0.0451 0.3098 0.3098
Toxoplasma gondii histone deacetylase HDAC3 0.0733 0.9644 1
Loa Loa (eye worm) steroid hormone receptor 0.0451 0.3098 0.3213
Trypanosoma brucei histone deacetylase 3 0.0671 0.8203 0.8506
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0451 0.3098 0.3098
Echinococcus multilocularis thyroid hormone receptor alpha 0.0451 0.3098 0.3098
Plasmodium vivax histone deacetylase 1, putative 0.0733 0.9644 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.9644 0.5
Echinococcus multilocularis histone deacetylase 1 0.0733 0.9644 0.9644
Brugia malayi Histone deacetylase family protein 0.0671 0.8203 0.8506
Schistosoma mansoni coup transcription factor 0.0451 0.3098 0.3098
Toxoplasma gondii histone deacetylase HDAC1 0.0671 0.8203 0.8506
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Echinococcus granulosus histone deacetylase 1 0.0733 0.9644 0.9644
Echinococcus granulosus ecdysone induced protein 78C 0.0451 0.3098 0.3098
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0451 0.3098 0.3098
Trypanosoma cruzi histone deacetylase 1, putative 0.0733 0.9644 1
Schistosoma mansoni retinoic acid receptor RXR 0.0451 0.3098 0.3098
Giardia lamblia Histone deacetylase 0.0733 0.9644 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0451 0.3098 1
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Echinococcus granulosus histone deacetylase 6 0.0671 0.8203 0.8203
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0451 0.3098 0.3213
Trypanosoma brucei histone deacetylase 1 0.0733 0.9644 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0733 0.9644 1
Trypanosoma cruzi histone deacetylase, putative 0.0671 0.8203 0.8506
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0451 0.3098 0.3213
Plasmodium vivax histone deacetylase, putative 0.0671 0.8203 0.8506
Trypanosoma cruzi histone deacetylase, putative 0.0671 0.8203 0.8506
Brugia malayi Histone deacetylase 1 0.0733 0.9644 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0451 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0733 0.9644 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0451 0.3098 0.3098
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0451 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Loa Loa (eye worm) histone deacetylase 0.0671 0.8203 0.8506
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0451 0.3098 0.3098
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0451 0.3098 0.3098
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0451 0.3098 0.3098
Schistosoma mansoni histone deacetylase 4 5 0.0671 0.8203 0.8203
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0451 0.3098 0.3213
Schistosoma mansoni histone deacetylase 4 5 0.0671 0.8203 0.8203
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.9644 0.5
Entamoeba histolytica histone deacetylase, putative 0.0733 0.9644 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0451 0.3098 0.3213
Brugia malayi Steroid receptor seven-up type 2 0.0451 0.3098 0.3213
Echinococcus granulosus histone deacetylase 7 0.0671 0.8203 0.8203
Echinococcus multilocularis histone deacetylase 6 0.0671 0.8203 0.8203
Brugia malayi steroid hormone receptor 0.0451 0.3098 0.3213
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0451 0.3098 0.3098
Trypanosoma brucei histone deacetylase 4 0.0671 0.8203 0.8506
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0451 0.3098 0.3213
Schistosoma mansoni nuclear hormone receptor 0.0451 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0451 0.3098 0.3098
Echinococcus multilocularis FTZ F1 alpha 0.0451 0.3098 0.3098
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0451 0.3098 0.3213
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0451 0.3098 0.3098
Loa Loa (eye worm) hypothetical protein 0.0451 0.3098 0.3213
Onchocerca volvulus Bile acid receptor homolog 0.0451 0.3098 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0451 0.3098 0.3213

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 uM Antiparasitic activity against Toxoplasma gondii tachyzoite expressing red fluorescence protein assessed as growth inhibition by fluorescence plate reader ChEMBL. 23318904
ED50 (functional) > 20 uM Antiparasitic activity against Trypanosoma cruzi amastigotes infected in gamma-irradiated vero cells assessed as growth inhibition measured after 3 days by fluorescence assay ChEMBL. 23318904
IC50 (binding) > 10 uM Inhibition of Trypanosoma cruzi farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC ChEMBL. 23318904
IC50 (binding) > 10 uM Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC ChEMBL. 23318904

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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