Detailed information for compound 1728971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.253 | Formula: C8H20O6P2S
  • H donors: 4 H acceptors: 6 LogP: -0.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCSCC(P(=O)(O)O)P(=O)(O)O
  • InChi: 1S/C8H20O6P2S/c1-2-3-4-5-6-17-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
  • InChiKey: MICBGHWLWMYXPJ-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
Toxoplasma gondii polyprenyl synthetase superfamily protein 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
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) 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
Leishmania donovani 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
Cryptosporidium parvum putative farnesyl pyrophosphate synthase 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
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 diphosphate synthase, putative 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
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
Babesia bovis farnesyl pyrophosphate synthetase, 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 knowlesi geranylgeranyl 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
Trypanosoma cruzi farnesyl 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
Trichomonas vaginalis geranylgeranyl pyrophosphate 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 brucei 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
Brugia malayi Polyprenyl synthetase family protein 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
Candida albicans similar to S. cerevisiae ERG20 (YJL167W) farnesyl diphosphate synthetase (FPP synthetase) 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
Schistosoma mansoni 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
Plasmodium falciparum 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
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
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
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
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0153 0.1688 0.4881
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0153 0.1688 0.1688
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0153 0.1688 0.1688
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.1688 0.281
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0114 0.0961 0.1981
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0077 0.0274 0.0793
Trichomonas vaginalis PIKK family atypical protein kinase 0.0106 0.0805 0.0803
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0248 0.3458 1
Brugia malayi Polyprenyl synthetase family protein 0.0248 0.3458 0.7129
Trichomonas vaginalis PIKK family atypical protein kinase 0.0087 0.0454 0.0005
Loa Loa (eye worm) phosphatidylinositol 3 0.0153 0.1688 0.1917
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0322 0.4851 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0114 0.0961 0.1981
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.1139 0.1562
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0258 0.3657 0.7539
Trypanosoma cruzi target of rapamycin kinase 3 0.0124 0.1142 0.2353
Loa Loa (eye worm) polyprenyl synthetase 0.0248 0.3458 0.3927
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Loa Loa (eye worm) hypothetical protein 0.0212 0.2792 0.317
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0153 0.1688 0.348
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0153 0.1688 0.1688
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0276 0.3981 0.8207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0087 0.0454 0.0005
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0248 0.3458 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0248 0.3458 0.6834
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0114 0.0961 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0087 0.0454 0.0005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0609 0.0356
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0224 0.3021 0.5839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.1139 0.1562
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.016 0.1827 0.4712
Entamoeba histolytica hypothetical protein 0.0258 0.3657 0.7539
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0212 0.2792 0.2792
Loa Loa (eye worm) hypothetical protein 0.011 0.0892 0.1013
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.1139 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.1688 0.281
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0224 0.3021 0.5839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.1688 0.281
Leishmania major farnesyl pyrophosphate synthase 0.0248 0.3458 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0322 0.4851 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0212 0.2792 0.5755
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0248 0.3458 0.3458
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0248 0.3458 0.7129
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0114 0.0961 0.2779
Giardia lamblia Farnesyl diphosphate synthase 0.0248 0.3458 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0153 0.1688 0.4881
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0114 0.0961 0.1157
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0212 0.2792 0.2792
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0304 0.4505 0.9287
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Loa Loa (eye worm) phosphatidylinositol 3 0.0095 0.0615 0.0698
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0153 0.1688 0.348
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0248 0.3458 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0114 0.0961 0.1981
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0124 0.1142 0.3301
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0322 0.4851 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0248 0.3458 0.7129
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0095 0.0615 0.1268
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.1139 0.1562
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0248 0.3458 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0153 0.1688 0.4881
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0069 0.012 0.0347
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0322 0.4851 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0248 0.3458 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0593 0.032
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0248 0.3458 0.3458
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0248 0.3458 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0322 0.4851 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0087 0.0454 0.0005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0609 0.0356
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0124 0.1142 0.3301
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0114 0.0961 0.0961
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.1139 0.1562
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0322 0.4851 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0248 0.3458 0.3458
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0153 0.1688 0.348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.1296 0.1918
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0148 0.1598 0.3294
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0153 0.1688 0.348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Giardia lamblia GTOR 0.0153 0.1688 0.4263
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0593 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0322 0.4851 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0103 0.0747 0.0671
Loa Loa (eye worm) phosphatidylinositol 3 0.0534 0.8806 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0114 0.0961 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0609 0.0356
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0153 0.1688 0.348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0114 0.0961 0.1981
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0248 0.3458 0.6834
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0153 0.1688 0.4881
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0248 0.3458 0.6834
Trichomonas vaginalis PIKK family atypical protein kinase 0.0116 0.1001 0.1248
Toxoplasma gondii target of rapamycin (TOR), putative 0.0116 0.1001 0.2894
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0248 0.3458 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 6.5 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) = 0.307 uM Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC 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

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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