TDR Targets

Basic information

Technical information

TDR Targets ID: 77751
Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-y l)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyph osphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-meth ylpyrrolidin-2-yl]methyl hydrogen phosphate
MW: 572.358 | Formula: C16H26N6O13P2
H donors: 9 H acceptors: 12 LogP: -7.8 Rotable bonds: 9
Rule of 5 violations (Lipinski): 4
SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2N[C@H]([C@H]([C@@H]2O)O)C)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)nc2O
InChi: 1S/C16H26N6O13P2/c1-5-9(23)10(24)6(19-5)2-32-36(28,29)35-37(30,31)33-3-7-11(25)12(26)15(34-7)22-4-18-8-13(22)20-16(17)21-14(8)27/h4-7,9-12,15,19,23-26H,2-3H2,1H3,(H,28,29)(H,30,31)(H3,17,20,21,27)/t5-,6+,7+,9+,10+,11+,12+,15+/m0/s1
InChiKey: QYHZMOGBCRKXMU-NMTIVPGBSA-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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl hydrogen phosphate
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-methyl-2-pyrrolidinyl]methyl hydrogen phosphate
[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl hydrogen phosphate
[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl hydrogen phosphate
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5S)-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl hydrogen phosphate

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
Brugia malayi	Carboxylesterase family protein	0.0025	0.1225	0.1225
Echinococcus multilocularis	acetylcholinesterase	0.0145	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.3369	0.3369
Onchocerca volvulus		0.0025	0.1225	0.4561
Onchocerca volvulus		0.0025	0.1225	0.4561
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.2685	0.5
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0045	0.2685	0.2685
Echinococcus granulosus	para nitrobenzyl esterase	0.0025	0.1225	0.1225
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Brugia malayi	Synaptic glycoprotein SC2	0.0045	0.2685	0.2685
Loa Loa (eye worm)	acetylcholinesterase 1	0.0145	1	1
Mycobacterium ulcerans	hypothetical protein	0.0045	0.2685	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Entamoeba histolytica	hypothetical protein	0.0045	0.2685	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.3369	0.3369
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0045	0.2685	0.2685
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	1
Echinococcus granulosus	acetylcholinesterase	0.0145	1	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.2685	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.2685	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0025	0.1225	0.5
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.2685	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.3369	0.3369
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2685	0.2685
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5
Schistosoma mansoni	gliotactin	0.0025	0.1225	0.1225
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	1
Brugia malayi	Carboxylesterase family protein	0.0025	0.1225	0.1225
Onchocerca volvulus		0.0025	0.1225	0.4561
Onchocerca volvulus		0.0045	0.2685	1
Echinococcus granulosus	neuroligin	0.0025	0.1225	0.1225
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0045	0.2685	0.2685
Loa Loa (eye worm)	carboxylesterase	0.0025	0.1225	0.1225
Schistosoma mansoni	BC026374 protein (S09 family)	0.0025	0.1225	0.1225
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	1
Echinococcus multilocularis	neuroligin	0.0025	0.1225	0.1225
Echinococcus granulosus	BC026374 protein S09 family	0.0025	0.1225	0.1225
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.3369	0.3369
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0045	0.2685	0.2685
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0025	0.1225	0.5
Brugia malayi	Carboxylesterase family protein	0.0025	0.1225	0.1225
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Echinococcus granulosus	acetylcholinesterase	0.0145	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0025	0.1225	0.1225
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0045	0.2685	0.5
Plasmodium vivax	polyprenol reductase, putative	0.0045	0.2685	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0045	0.2685	0.2685
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0145	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0025	0.1225	0.1225
Echinococcus multilocularis	acetylcholinesterase	0.0145	1	1
Onchocerca volvulus		0.0025	0.1225	0.4561
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0045	0.2685	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.3369	0.3369
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.3369	0.3369
Echinococcus granulosus	synaptic glycoprotein sc2	0.0045	0.2685	0.2685
Plasmodium falciparum	polyprenol reductase, putative	0.0045	0.2685	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0045	0.2685	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1225	0.1225
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0045	0.2685	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0025	0.1225	0.1225
Onchocerca volvulus		0.0025	0.1225	0.4561
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1225	0.1225
Echinococcus multilocularis	carboxylesterase 5A	0.0145	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.2685	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2685	0.2685
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0045	0.2685	0.2685
Schistosoma mansoni	acetylcholinesterase	0.0025	0.1225	0.1225
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0025	0.1225	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1225	0.1225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.3369	0.3369
Giardia lamblia	Synaptic glycoprotein SC2	0.0045	0.2685	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0025	0.1225	0.1225
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5
Loa Loa (eye worm)	carboxylesterase	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2685	0.2685
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.3369	0.3369
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0025	0.1225	0.1225
Loa Loa (eye worm)	carboxylesterase	0.0025	0.1225	0.1225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.3369	0.3369
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.2685	1
Brugia malayi	Carboxylesterase family protein	0.0145	1	1
Brugia malayi	Carboxylesterase family protein	0.0025	0.1225	0.1225
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0045	0.2685	0.5
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0045	0.2685	0.5
Brugia malayi	hypothetical protein	0.0025	0.1225	0.1225
Echinococcus multilocularis	para nitrobenzyl esterase	0.0025	0.1225	0.1225
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0045	0.2685	0.5
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0045	0.2685	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45 uM	Inhibitory activity against fucosyltransferase (FucT V) in the presence of 1 mM fucosyl acceptor N-acetyllactosamine	ChEMBL.	11459637
IC50 (binding)	= 45 uM	Inhibitory activity against fucosyltransferase (FucT V) in the presence of 1 mM fucosyl acceptor N-acetyllactosamine	ChEMBL.	11459637
IC50 (binding)	= 82 uM	Inhibitory activity against fucosyltransferase (FucT V) in the presence of 10 mM fucosyl acceptor N-acetyllactosamine	ChEMBL.	11459637
IC50 (binding)	= 82 uM	Inhibitory activity against fucosyltransferase (FucT V) in the presence of 10 mM fucosyl acceptor N-acetyllactosamine	ChEMBL.	11459637

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: CHEMBL52741
PubChem: 10257466

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 77751