Detailed information for compound 447874

Basic information

Technical information
  • TDR Targets ID: 447874
  • Name: hydroxy-[2-[methyl(propyl)sulfonio]-1-phospho noethyl]phosphinate
  • MW: 278.2 | Formula: C6H16O6P2S
  • H donors: 4 H acceptors: 6 LogP: -1.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[S+](CC(P(=O)(O)O)P(=O)(O)[O-])C
  • InChi: 1S/C6H16O6P2S/c1-3-4-15(2)5-6(13(7,8)9)14(10,11)12/h6H,3-5H2,1-2H3,(H3-,7,8,9,10,11,12)
  • InChiKey: LSEAFPVNXKOPJM-UHFFFAOYSA-N  

Network

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Synonyms

  • hydroxy-[2-[methyl(propyl)sulfonio]-1-phosphono-ethyl]phosphinate
  • hydroxy-[2-(methyl-propylsulfonio)-1-phosphonoethyl]phosphinate
  • hydroxy-[2-(methyl-propyl-sulfonio)-1-phosphono-ethyl]phosphinate

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
Loa Loa (eye worm) polyprenyl synthetase 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
Schistosoma mansoni farnesyl 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
Plasmodium falciparum 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
Mycobacterium ulcerans geranylgeranyl 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
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
Giardia lamblia Farnesyl diphosphate 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 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
Plasmodium vivax geranylgeranyl 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 infantum 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
Neospora caninum hypothetical 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
Trypanosoma congolense farnesyl 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
Theileria parva farnesyl pyrophosphate synthetase, 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
Leishmania major 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
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 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
Mycobacterium ulcerans geranylgeranyl 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
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 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
Babesia bovis farnesyl pyrophosphate synthetase, 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

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
Plasmodium falciparum protein kinase 5 0.2469 0.3069 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.2469 0.3069 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0489 0.0412 0.1343
Brugia malayi Cyclin, N-terminal domain containing protein 0.0975 0.1064 0.1837
Entamoeba histolytica cell division protein kinase 2, putative 0.2469 0.3069 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.2469 0.3069 1
Schistosoma mansoni serine/threonine protein kinase 0.2469 0.3069 0.2888
Trypanosoma cruzi cdc2-related kinase 1 0.2469 0.3069 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0489 0.0412 0.0162
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.2469 0.3069 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0372 0.0255 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0372 0.0255 0.0829
Echinococcus granulosus cyclin dependent kinase 0.2469 0.3069 0.2888
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0489 0.0412 0.1343
Entamoeba histolytica cell division protein kinase 2, putative 0.2469 0.3069 0.5
Echinococcus multilocularis cyclin dependent kinase 5 0.2469 0.3069 0.2888
Brugia malayi cell division control protein 2 homolog 0.2469 0.3069 0.639
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0372 0.0255 0.0829
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.2469 0.3069 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.2469 0.3069 0.2888
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.7635 1 1
Brugia malayi hypothetical protein 0.3655 0.466 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0372 0.0255 0.0829
Loa Loa (eye worm) hypothetical protein 0.3655 0.466 0.4521
Giardia lamblia Kinase, CMGC CDK 0.2469 0.3069 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0372 0.0255 0.5
Brugia malayi Protein kinase domain containing protein 0.2469 0.3069 0.639
Plasmodium vivax protein kinase Crk2 0.2469 0.3069 1
Loa Loa (eye worm) hypothetical protein 0.2443 0.3034 0.2852
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.2469 0.3069 0.2888
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.2469 0.3069 0.2888
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0372 0.0255 0.0829
Brugia malayi fructose-1,6-bisphosphatase 0.0489 0.0412 0.0358
Trypanosoma brucei cdc2-related kinase 3 0.2469 0.3069 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0372 0.0255 0.5
Trichomonas vaginalis CMGC family protein kinase 0.2469 0.3069 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0489 0.0412 0.0162
Echinococcus multilocularis cyclin dependent kinase 1 0.2469 0.3069 0.2888
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.2469 0.3069 0.2888
Toxoplasma gondii fructose-bisphospatase II 0.0489 0.0412 0.1343
Trypanosoma cruzi cdc2-related kinase 1 0.2469 0.3069 1
Leishmania major 0.0489 0.0412 0.056
Trichomonas vaginalis CMGC family protein kinase 0.2469 0.3069 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0489 0.0412 0.1343
Loa Loa (eye worm) cyclin domain-containing protein 0.0975 0.1064 0.083
Echinococcus granulosus cyclin dependent kinase 5 0.2469 0.3069 0.2888
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0489 0.0412 0.0162
Giardia lamblia Kinase, CMGC CDK 0.2469 0.3069 1
Loa Loa (eye worm) hypothetical protein 0.3655 0.466 0.4521
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0489 0.0412 0.0162
Trypanosoma brucei cdc2-related kinase 1 0.2469 0.3069 1
Echinococcus multilocularis cyclin dependent kinase 1 0.2469 0.3069 0.2888
Trypanosoma cruzi cdc2-related kinase 3 0.2469 0.3069 1
Loa Loa (eye worm) hypothetical protein 0.7635 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2469 0.3069 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.7635 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2469 0.3069 0.2888
Echinococcus multilocularis cyclin dependent kinase 0.2469 0.3069 0.2888
Echinococcus granulosus cyclin dependent kinase 1 0.2469 0.3069 0.2888

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.6 Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 3.7 Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 4 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (binding) = 4.2 Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (binding) = 6.3 Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 0.53 uM Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 0.53 uM Inhibition of human FPPS ChEMBL. 17963374
IC50 (binding) = 66.07 uM Inhibition of human recombinant geranylgeranyl diphosphate synthase ChEMBL. 18800762
IC50 (functional) = 95.5 uM Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 95.5 uM Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 223 uM Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 223 uM Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 239.88 uM Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
IC50 (functional) = 239.88 uM Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
Log IC50 (functional) = 3.6 Growth inhibition of human MCF7 cells after 4 days by MTT assay ChEMBL. 17963374
Log IC50 (functional) = 3.7 Growth inhibition of human SF268 cells after 4 days by MTT assay ChEMBL. 17963374
Log IC50 (functional) = 4 Growth inhibition of human NCI-H460 cells after 4 days by MTT assay ChEMBL. 17963374
Log IC50 (binding) = 6.3 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.