TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 372.306 | Formula: C13H18NaO7PS
H donors: 3 H acceptors: 5 LogP: -0.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC1C(SC(C(C1O)O)C)OP(=O)(OCc1ccccc1)[O-].[Na+]
InChi: 1S/C13H19O7PS.Na/c1-8-10(14)11(15)12(16)13(22-8)20-21(17,18)19-7-9-5-3-2-4-6-9;/h2-6,8,10-16H,7H2,1H3,(H,17,18);/q;+1/p-1
InChiKey: HNGDVCZTMIXTRN-UHFFFAOYSA-M

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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0223	0.6773	0.7789
Echinococcus granulosus	lysine specific demethylase 5A	0.0101	0.24	0.404
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.564	0.564
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0348	0.0585
Echinococcus granulosus	tar DNA binding protein	0.0064	0.109	0.1835
Echinococcus multilocularis	lysine specific demethylase 5A	0.0101	0.24	0.404
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Brugia malayi	jmjC domain containing protein	0.0101	0.24	0.2761
Brugia malayi	TAR-binding protein	0.0064	0.109	0.1254
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.109	0.1835
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0153	0.4267	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0181	0.529	0.6717
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.11	0.1265
Brugia malayi	Carboxylesterase family protein	0.02	0.5942	0.6834
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Echinococcus multilocularis	carboxylesterase 5A	0.02	0.5942	1
Echinococcus granulosus	acetylcholinesterase	0.02	0.5942	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0153	0.4267	0.5
Brugia malayi	RNA binding protein	0.0064	0.109	0.1254
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0165	0.4709	0.7925
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.109	0.1835
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0276	0.8695	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Brugia malayi	Pre-SET motif family protein	0.0223	0.6773	0.7789
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0313	1	0.5
Echinococcus granulosus	carboxylesterase 5A	0.02	0.5942	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Loa Loa (eye worm)	RNA binding protein	0.0064	0.109	0.1254
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0153	0.4267	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Brugia malayi	jmjC domain containing protein	0.0165	0.4709	0.5415
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Loa Loa (eye worm)	hypothetical protein	0.02	0.5942	0.6834
Onchocerca volvulus		0.0254	0.7876	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.109	0.1254
Trichomonas vaginalis	set domain proteins, putative	0.0254	0.7876	0.7876
Echinococcus granulosus	acetylcholinesterase	0.02	0.5942	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0101	0.24	0.404
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0101	0.24	0.404
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.109	0.1254
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.109	0.1835
Loa Loa (eye worm)	acetylcholinesterase 1	0.02	0.5942	0.6834
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0101	0.24	0.2761
Loa Loa (eye worm)	carboxylesterase	0.02	0.5942	0.6834
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0276	0.8695	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Brugia malayi	Carboxylesterase family protein	0.02	0.5942	0.6834
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.109	0.1835
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.109	0.1254
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.109	0.1835
Echinococcus multilocularis	acetylcholinesterase	0.02	0.5942	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Loa Loa (eye worm)	hypothetical protein	0.007	0.131	0.1507
Treponema pallidum	fructose-bisphosphate aldolase	0.0313	1	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0348	0.0585
Loa Loa (eye worm)	hypothetical protein	0.02	0.5942	0.6834
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.02	0.5942	1
Schistosoma mansoni	jumonji domain containing protein	0.0144	0.3956	0.6658
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0165	0.4709	0.7925
Trichomonas vaginalis	glucosylceramidase, putative	0.0181	0.529	0.529
Trichomonas vaginalis	glucosylceramidase, putative	0.0276	0.8695	0.8695
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.564	0.564
Giardia lamblia	Fructose-bisphosphate aldolase	0.0313	1	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.109	0.1835
Echinococcus multilocularis	acetylcholinesterase	0.02	0.5942	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 33 uM	Compound was tested for the inhibitory activity against alpha-L-fucosidase from bovine epididymis	ChEMBL.	No reference
Ki (binding)	= 33 uM	Compound was tested for the inhibitory activity against alpha-L-fucosidase from bovine epididymis	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 91562