TDR Targets

Basic information

Technical information

TDR Targets ID: 447875
Name: (3-dimethylsulfonio-1-hydroxy-1-phosphonoprop yl)-hydroxyphosphinate
MW: 280.173 | Formula: C5H14O7P2S
H donors: 4 H acceptors: 7 LogP: -3.09 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[S+](CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C
InChi: 1S/C5H14O7P2S/c1-15(2)4-3-5(6,13(7,8)9)14(10,11)12/h6H,3-4H2,1-2H3,(H3-,7,8,9,10,11,12)
InChiKey: VAJVNOTWGCCPRB-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(3-dimethylsulfonio-1-hydroxy-1-phosphono-propyl)-hydroxy-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
Plasmodium berghei	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
Mycobacterium ulcerans	geranylgeranyl 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
Plasmodium falciparum	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
Echinococcus multilocularis	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
Loa Loa (eye worm)	polyprenyl synthetase	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 infantum	farnesyl 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
Leishmania donovani	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
Toxoplasma gondii	polyprenyl synthetase superfamily protein	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
Plasmodium vivax	geranylgeranyl 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
Cryptosporidium hominis	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
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate 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
Leishmania major	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
Echinococcus granulosus	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
Trypanosoma cruzi	farnesyl 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
Cryptosporidium parvum	putative 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 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
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
Leishmania braziliensis	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cdc2-related kinase 3	0.2555	0.3138	0.8612
Trypanosoma cruzi	cdc2-related kinase 1	0.2555	0.3138	0.8612
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.1096	0.1255	0.3443
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2947	0.3644	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.2555	0.3138	0.3138
Trypanosoma cruzi	cdc2-related kinase 1	0.2555	0.3138	0.8612
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.2555	0.3138	0.3138
Leishmania major		0.2947	0.3644	1
Brugia malayi	cell division control protein 2 homolog	0.2555	0.3138	0.6671
Loa Loa (eye worm)	cyclin domain-containing protein	0.0734	0.0787	0.0787
Trichomonas vaginalis	CMGC family protein kinase	0.2555	0.3138	1
Brugia malayi	fructose-1,6-bisphosphatase	0.2947	0.3644	0.7746
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0734	0.0787	0.1673
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.1096	0.1255	0.3443
Giardia lamblia	Kinase, CMGC CDK	0.2555	0.3138	1
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.2947	0.3644	1
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.1096	0.1255	0.3443
Echinococcus multilocularis	cyclin dependent kinase 1	0.2555	0.3138	0.3138
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.2555	0.3138	0.8612
Trichomonas vaginalis	CMGC family protein kinase	0.2555	0.3138	1
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.7872	1	1
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.1096	0.1255	0.3443
Loa Loa (eye worm)	hypothetical protein	0.3768	0.4704	0.4704
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.2555	0.3138	0.8612
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0124	0	0.5
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.2947	0.3644	0.3644
Loa Loa (eye worm)	hypothetical protein	0.3768	0.4704	0.4704
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.2947	0.3644	0.3644
Trypanosoma brucei	cdc2-related kinase 3	0.2555	0.3138	0.8612
Echinococcus multilocularis	cyclin dependent kinase	0.2555	0.3138	0.3138
Toxoplasma gondii	fructose-bisphospatase I	0.1096	0.1255	0.3443
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.2555	0.3138	0.8612
Entamoeba histolytica	cell division protein kinase 2, putative	0.2555	0.3138	0.5
Echinococcus granulosus	cyclin dependent kinase	0.2555	0.3138	0.3138
Giardia lamblia	Kinase, CMGC CDK	0.2555	0.3138	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.2555	0.3138	0.3138
Schistosoma mansoni	serine/threonine protein kinase	0.2555	0.3138	0.3138
Mycobacterium ulcerans	geranylgeranyl pyrophosphate synthase	0.0124	0	0.5
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.2555	0.3138	0.3138
Plasmodium vivax	protein kinase Crk2	0.2555	0.3138	1
Schistosoma mansoni	serine/threonine protein kinase	0.2555	0.3138	0.3138
Trypanosoma cruzi	cdc2-related kinase 3	0.2555	0.3138	0.8612
Echinococcus granulosus	cyclin dependent kinase 1	0.2555	0.3138	0.3138
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.2947	0.3644	0.3644
Loa Loa (eye worm)	hypothetical protein	0.2528	0.3103	0.3103
Plasmodium falciparum	protein kinase 5	0.2555	0.3138	1
Toxoplasma gondii	fructose-bisphospatase II	0.2947	0.3644	1
Brugia malayi	hypothetical protein	0.3768	0.4704	1
Brugia malayi	Protein kinase domain containing protein	0.2555	0.3138	0.6671
Mycobacterium tuberculosis	Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase)	0.0124	0	0.5
Trypanosoma brucei	cdc2-related kinase 1	0.2555	0.3138	0.8612
Echinococcus granulosus	cyclin dependent kinase 5	0.2555	0.3138	0.3138
Trichomonas vaginalis	CMGC family protein kinase	0.2555	0.3138	1
Loa Loa (eye worm)	hypothetical protein	0.7872	1	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.2555	0.3138	0.3138
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.2555	0.3138	0.3138
Entamoeba histolytica	cell division protein kinase 2, putative	0.2555	0.3138	0.5
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.2947	0.3644	1
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.7872	1	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.2947	0.3644	0.3644

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5	Inhibition of human FPPS	ChEMBL.	17963374
IC50 (binding)	= 9 uM	Inhibition of human FPPS	ChEMBL.	17963374
IC50 (binding)	= 9 uM	Inhibition of human FPPS	ChEMBL.	17963374
IC50 (functional)	= 95.1 uM	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	ChEMBL.	17963374
IC50 (functional)	= 95.1 uM	Growth inhibition of human NCI-H460 cells after 4 days by MTT assay	ChEMBL.	17963374
IC50 (functional)	= 100 uM	Growth inhibition of human SF268 cells after 4 days by MTT assay	ChEMBL.	17963374
IC50 (functional)	= 100 uM	Growth inhibition of human SF268 cells after 4 days by MTT assay	ChEMBL.	17963374
IC50 (functional)	= 258 uM	Growth inhibition of human MCF7 cells after 4 days by MTT assay	ChEMBL.	17963374
IC50 (functional)	= 258 uM	Growth inhibition of human MCF7 cells after 4 days by MTT assay	ChEMBL.	17963374
Log IC50 (binding)	= 5	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

ChEMBL: CHEMBL392675
PubChem: 23730364

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 447875