Detailed information for compound 447878

Basic information

Technical information
  • TDR Targets ID: 447878
  • Name: hydroxy-[2-[methyl(pentyl)sulfonio]-1-phospho noethyl]phosphinate
  • MW: 306.253 | Formula: C8H20O6P2S
  • H donors: 4 H acceptors: 6 LogP: -0.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC[S+](CC(P(=O)(O)O)P(=O)(O)[O-])C
  • InChi: 1S/C8H20O6P2S/c1-3-4-5-6-17(2)7-8(15(9,10)11)16(12,13)14/h8H,3-7H2,1-2H3,(H3-,9,10,11,12,13,14)
  • InChiKey: KFVLXUCRFMKHRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • hydroxy-[2-[methyl(pentyl)sulfonio]-1-phosphono-ethyl]phosphinate
  • [2-[amyl(methyl)sulfonio]-1-phosphono-ethyl]-hydroxy-phosphinate
  • hydroxy-[2-(methyl-pentylsulfonio)-1-phosphonoethyl]phosphinate
  • hydroxy-[2-(methyl-pentyl-sulfonio)-1-phosphono-ethyl]phosphinate
  • [2-(amyl-methyl-sulfonio)-1-phosphono-ethyl]-hydroxy-phosphinate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens farnesyl diphosphate synthase Starlite/ChEMBL References
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
Leishmania donovani farnesyl pyrophosphate synthase 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
Schistosoma mansoni 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
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
Theileria parva farnesyl pyrophosphate synthetase, 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
Treponema pallidum octaprenyl-diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Plasmodium knowlesi geranylgeranyl pyrophosphate synthase, putative Get druggable targets OG5_127590 All targets in OG5_127590
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase Get druggable targets OG5_129071 All targets in OG5_129071
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
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
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
Trypanosoma cruzi farnesyl 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
Trypanosoma brucei farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Schistosoma mansoni geranylgeranyl pyrophosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Loa Loa (eye worm) polyprenyl synthetase Get druggable targets OG5_127590 All targets in OG5_127590
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
Trypanosoma congolense Hydroxyneurosporene synthase (CrtC)/Polyprenyl synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Plasmodium yoelii 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
Schistosoma japonicum Geranylgeranyl pyrophosphate synthetase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Plasmodium vivax geranylgeranyl pyrophosphate synthase 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
Schistosoma japonicum ko:K00787 dimethylallyltranstransferase [EC2.5.1.1], putative Get druggable targets OG5_127590 All targets in OG5_127590
Trypanosoma cruzi polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Leishmania major 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
Mycobacterium ulcerans 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_129071 All targets in OG5_129071
Giardia lamblia Farnesyl diphosphate 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
Cryptosporidium hominis farnesyl pyrophosphate synthase Get druggable targets OG5_127590 All targets in OG5_127590
Leishmania donovani 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
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 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
Leishmania infantum polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
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
Candida albicans geranylgeranyl diphosphate synthase Get druggable targets OG5_129071 All targets in OG5_129071
Echinococcus granulosus 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
Leishmania braziliensis polyprenyl synthase, putative Get druggable targets OG5_129071 All targets in OG5_129071
Plasmodium berghei geranylgeranyl pyrophosphate synthase, 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
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
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0403 0.013 0.013
Trypanosoma cruzi squalene synthase, putative 0.3759 0.254 1
Schistosoma mansoni cyclin B 0.0258 0.0027 0.0027
Brugia malayi Polyprenyl synthetase family protein 0.0403 0.013 0.0277
Schistosoma mansoni serine/threonine protein kinase 0.3609 0.2432 0.2432
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Trypanosoma brucei squalene synthase, putative 0.3759 0.254 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.035 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.357 0.2405 0.2405
Brugia malayi Protein kinase domain containing protein 0.3609 0.2432 0.517
Echinococcus multilocularis Squalene phytoene synthase 0.1172 0.0682 0.0682
Leishmania major 0.035 0.0092 0.0363
Trichomonas vaginalis CMGC family protein kinase 0.3609 0.2432 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.3609 0.2432 0.2432
Entamoeba histolytica cell division protein kinase 2, putative 0.3609 0.2432 1
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Echinococcus granulosus cyclins 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclin dependent kinase 1 0.3609 0.2432 0.2432
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.3609 0.2432 0.2432
Giardia lamblia Farnesyl diphosphate synthase 0.0403 0.013 0.0432
Brugia malayi fructose-1,6-bisphosphatase 0.035 0.0092 0.0196
Schistosoma mansoni cyclins 0.0258 0.0027 0.0027
Echinococcus granulosus cyclin b3 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclin dependent kinase 0.3609 0.2432 0.2432
Giardia lamblia Kinase, CMGC CDK 0.3609 0.2432 1
Leishmania major hypothetical protein, conserved 0.1172 0.0682 0.2687
Trypanosoma brucei cdc2-related kinase 3 0.3609 0.2432 0.9571
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0403 0.013 0.0432
Brugia malayi hypothetical protein 0.6773 0.4704 1
Echinococcus granulosus Squalene phytoene synthase 0.1172 0.0682 0.0682
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0403 0.013 0.0432
Plasmodium falciparum protein kinase 5 0.3609 0.2432 1
Trypanosoma cruzi phytoene synthase, putative 0.1172 0.0682 0.2687
Echinococcus granulosus cyclin B 0.0258 0.0027 0.0027
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0258 0.0027 0.0027
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0403 0.013 0.0163
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.1172 0.0682 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0258 0.0027 0.0104
Mycobacterium ulcerans phytoene synthase, CrtB 0.1172 0.0682 1
Loa Loa (eye worm) cyclin domain-containing protein 0.1779 0.1118 0.1118
Loa Loa (eye worm) hypothetical protein 0.0258 0.0027 0.0027
Brugia malayi Cyclin, N-terminal domain containing protein 0.0258 0.0027 0.0056
Echinococcus granulosus cyclin dependent kinase 1 0.3609 0.2432 0.2432
Loa Loa (eye worm) hypothetical protein 1.4149 1 1
Loa Loa (eye worm) hypothetical protein 0.6773 0.4704 0.4704
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0403 0.013 0.0513
Trypanosoma brucei fructose-1,6-bisphosphatase 0.035 0.0092 0.0261
Trypanosoma cruzi cdc2-related kinase 1 0.3609 0.2432 0.9576
Trypanosoma cruzi cdc2-related kinase 3 0.3609 0.2432 0.9576
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0403 0.013 0.0413
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0403 0.013 0.0432
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.3609 0.2432 0.9576
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.3609 0.2432 0.2432
Entamoeba histolytica cell division protein kinase 2, putative 0.3609 0.2432 1
Plasmodium vivax protein kinase Crk2 0.3609 0.2432 1
Schistosoma mansoni serine/threonine protein kinase 0.3609 0.2432 0.2432
Leishmania major farnesyl pyrophosphate synthase 0.0403 0.013 0.0513
Trypanosoma cruzi cyclin, putative 0.0258 0.0027 0.0104
Loa Loa (eye worm) cyclin domain-containing protein 0.0258 0.0027 0.0027
Echinococcus granulosus fructose 16 bisphosphatase 1 0.035 0.0092 0.0092
Echinococcus granulosus cyclins 0.0258 0.0027 0.0027
Trypanosoma cruzi CYC2-like cyclin, putative 0.0258 0.0027 0.0104
Leishmania major cyclin 0.0258 0.0027 0.0104
Schistosoma mansoni fructose-16-bisphosphatase-related 0.035 0.0092 0.0092
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.035 0.0092 0.0092
Echinococcus granulosus cyclins 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 1.4149 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0258 0.0027 0.0056
Trypanosoma brucei cdc2-related kinase 1 0.3609 0.2432 0.9571
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0403 0.013 0.013
Echinococcus granulosus cyclin dependent kinase 0.3609 0.2432 0.2432
Echinococcus multilocularis cyclin dependent kinase 1 0.3609 0.2432 0.2432
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.1172 0.0682 1
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0258 0.0027 0.0027
Schistosoma mansoni cyclin-dependent kinase 5 activator 1.4149 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.035 0.0092 0.0363
Trypanosoma cruzi cyclin, putative 0.0258 0.0027 0.0104
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0258 0.0027 0.0027
Trypanosoma cruzi cyclin 6, putative 0.0258 0.0027 0.0104
Leishmania major squalene synthase, putative 0.3759 0.254 1
Schistosoma mansoni hypothetical protein 0.1172 0.0682 0.0682
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclin B 0.0258 0.0027 0.0027
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.3609 0.2432 1
Echinococcus granulosus cyclin B3 1 0.0258 0.0027 0.0027
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0403 0.013 0.013
Echinococcus multilocularis cyclin dependent kinase 5 0.3609 0.2432 0.2432
Echinococcus granulosus cyclin dependent kinase 5 0.3609 0.2432 0.2432
Treponema pallidum octaprenyl-diphosphate synthase 0.0221 0 0.5
Echinococcus multilocularis cyclin b3 0.0258 0.0027 0.0027
Trypanosoma cruzi squalene synthase, putative 0.3759 0.254 1
Echinococcus granulosus cyclins 0.0258 0.0027 0.0027
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.3609 0.2432 0.2432
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0403 0.013 0.0513
Brugia malayi cell division control protein 2 homolog 0.3609 0.2432 0.517
Trichomonas vaginalis CMGC family protein kinase 0.3609 0.2432 1
Schistosoma mansoni cyclin B3 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclin B3 1 0.0258 0.0027 0.0027
Trypanosoma cruzi cdc2-related kinase 3 0.3609 0.2432 0.9576
Loa Loa (eye worm) hypothetical protein 0.6773 0.4704 0.4704
Brugia malayi Cyclin, N-terminal domain containing protein 0.0258 0.0027 0.0056
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.035 0.0092 0.0363
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0403 0.013 0.0432
Brugia malayi Cyclin, N-terminal domain containing protein 0.1779 0.1118 0.2377
Trichomonas vaginalis CMGC family protein kinase 0.3609 0.2432 1
Trypanosoma cruzi cdc2-related kinase 1 0.3609 0.2432 0.9576
Echinococcus granulosus cyclins 0.0258 0.0027 0.0027
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.3609 0.2432 0.9576
Echinococcus multilocularis cyclins 0.0258 0.0027 0.0027
Loa Loa (eye worm) polyprenyl synthetase 0.0403 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.1172 0.0682 0.0682
Giardia lamblia Kinase, CMGC CDK 0.3609 0.2432 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.1 Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (binding) = 6 Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 1.08 uM Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 1.08 uM Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 8.71 uM Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (functional) = 128 uM Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 128 uM Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 189 uM Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 189 uM Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 224 uM Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 224 uM Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
Log IC50 (binding) = 6 Inhibition of human FPPS ChEMBL. 17963374

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

2 literature references were collected for this gene.

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