TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.302 | Formula: C15H24N2O17P2
H donors: 10 H acceptors: 12 LogP: -7.14 Rotable bonds: 9
Rule of 5 violations (Lipinski): 4
SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)c2cc(=O)[nH]c(=O)[nH]2)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChi: 1S/C15H24N2O17P2/c18-2-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-3-6-9(21)11(23)13(31-6)4-1-7(19)17-15(25)16-4/h1,5-6,8-14,18,20-24H,2-3H2,(H,26,27)(H,28,29)(H2,16,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13+,14-/m1/s1
InChiKey: USAZACJQJDHAJH-KDEXOMDGSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	purinergic receptor P2Y, G-protein coupled, 14	Starlite/ChEMBL	References
Homo sapiens	UDP-Gal:betaGlcNAc beta 1,4- galactosyltransferase, polypeptide 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Galactosyltransferase family protein	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma japonicum	ko:K01805 xylose isomerase [EC5.3.1.5], putative	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma japonicum	ko:K02915 large subunit ribosomal protein L34e, putative	Get druggable targets OG5_130585	All targets in OG5_130585
Echinococcus multilocularis	Ribosomal protein L34a	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130585	All targets in OG5_130585
Echinococcus granulosus	Metazoa galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma mansoni	beta-14-galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma japonicum	Beta-1,4-galactosyltransferase 2, putative	Get druggable targets OG5_130585	All targets in OG5_130585
Echinococcus multilocularis	Metazoa galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585
Schistosoma mansoni	beta-14-galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585
Loa Loa (eye worm)	galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585
Echinococcus granulosus	Ribosomal protein L34a	Get druggable targets OG5_130585	All targets in OG5_130585
Echinococcus multilocularis	Metazoa galactosyltransferase	Get druggable targets OG5_130585	All targets in OG5_130585

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)	pyridine nucleotide-disufhide oxidoreductase	0.0035	0.0205	0.0205
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0035	0.0205	0.5
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0035	0.0205	0.0205
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0132	0.2951	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0097	0.1958	0.1958
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0035	0.0205	0.0205
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0035	0.0205	0.0205
Plasmodium vivax	thioredoxin reductase, putative	0.0382	1	1
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0035	0.0205	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0132	0.2951	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0132	0.2951	0.2803
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0132	0.2951	1
Plasmodium falciparum	glutathione reductase	0.0132	0.2951	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0132	0.2951	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Loa Loa (eye worm)	programmed cell death 8	0.0035	0.0205	0.0205
Echinococcus multilocularis	pyridine nucleotide disulfide oxidoreductase	0.0035	0.0205	0.0205
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0132	0.2951	0.2803
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0035	0.0205	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0132	0.2951	1
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0035	0.0205	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0132	0.2951	1
Plasmodium falciparum	thioredoxin reductase	0.0382	1	1
Onchocerca volvulus		0.0082	0.1523	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0132	0.2951	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.1523	0.1523
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0132	0.2951	0.2951
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0132	0.2951	0.2951
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0132	0.2951	0.2803
Entamoeba histolytica	thioredoxin reductase, putative	0.0035	0.0205	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0205	0.0205
Plasmodium falciparum	glutathione reductase	0.0382	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0132	0.2951	0.2803
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.1523	0.1523
Brugia malayi	Galactosyltransferase family protein	0.0106	0.2211	0.2211
Trichomonas vaginalis	mercuric reductase, putative	0.0132	0.2951	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0382	1	1
Leishmania major	trypanothione reductase	0.0382	1	1
Schistosoma mansoni	glutamate synthase	0.0035	0.0205	0.0205
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0035	0.0205	0.0205
Schistosoma mansoni	disulfide oxidoreductase	0.0035	0.0205	0.0205
Echinococcus multilocularis	NADPH:adrenodoxin oxidoreductase	0.0035	0.0205	0.0205
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0132	0.2951	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0132	0.2951	0.2803
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0132	0.2951	0.2951
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0132	0.2951	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0132	0.2951	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.2951	0.2803
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0132	0.2951	0.2951
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0132	0.2951	0.2803
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0035	0.0205	0.0205
Plasmodium vivax	glutathione reductase, putative	0.0382	1	1
Echinococcus multilocularis	glutamate synthase	0.0035	0.0205	0.0205
Schistosoma mansoni	sulfide quinone reductase	0.0035	0.0205	0.0205
Echinococcus granulosus	pyridine nucleotide disulfide oxidoreductase	0.0035	0.0205	0.0205
Toxoplasma gondii	selenide, water dikinase	0.0035	0.0205	0.0205
Schistosoma mansoni	sulfide quinone reductase	0.0035	0.0205	0.0205
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Toxoplasma gondii	thioredoxin reductase	0.0382	1	1
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0035	0.0205	0.0205
Echinococcus granulosus	glutamate synthase	0.0035	0.0205	0.0205
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0132	0.2951	0.2803
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.1523	0.1523
Loa Loa (eye worm)	galactosyltransferase	0.0106	0.2211	0.2211
Loa Loa (eye worm)	glutathione reductase	0.0382	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Echinococcus granulosus	Metazoa galactosyltransferase	0.0106	0.2211	0.2211
Echinococcus multilocularis	Metazoa galactosyltransferase	0.0106	0.2211	0.2211
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0035	0.0205	0.0205
Loa Loa (eye worm)	thioredoxin reductase	0.0382	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0132	0.2951	0.2803
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.1523	0.1523
Plasmodium falciparum	thioredoxin reductase	0.0132	0.2951	0.2803
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0035	0.0205	0.0205
Trypanosoma cruzi	trypanothione reductase, putative	0.0382	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0132	0.2951	1
Echinococcus granulosus	Ribosomal protein L34a	0.0078	0.1424	0.1424
Echinococcus multilocularis	Ribosomal protein L34a	0.0078	0.1424	0.1424
Trypanosoma cruzi	trypanothione reductase, putative	0.0132	0.2951	0.2803
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0132	0.2951	0.2803
Echinococcus multilocularis	apoptosis inducing factor 1 mitochondrial	0.0035	0.0205	0.0205
Echinococcus granulosus	sulfide:quinone oxidoreductase	0.0035	0.0205	0.0205
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0132	0.2951	0.2803
Trypanosoma brucei	trypanothione reductase	0.0382	1	1
Schistosoma mansoni	beta-14-galactosyltransferase	0.0106	0.2211	0.2211
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0132	0.2951	0.2951
Echinococcus multilocularis	sulfide:quinone oxidoreductase	0.0035	0.0205	0.0205
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Toxoplasma gondii	non-proton pumping type-II NADH dehydrogenase I	0.0035	0.0205	0.0205
Brugia malayi	glutamate synthase	0.0035	0.0205	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1523	0.1523
Echinococcus granulosus	apoptosis inducing factor 1 mitochondrial	0.0035	0.0205	0.0205
Echinococcus granulosus	NADPH:adrenodoxin oxidoreductase	0.0035	0.0205	0.0205
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0132	0.2951	0.2803
Brugia malayi	Thioredoxin reductase	0.0382	1	1
Echinococcus multilocularis	Metazoa galactosyltransferase	0.009	0.1747	0.1747
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0035	0.0205	0.5
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0132	0.2951	0.2803
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0035	0.0205	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0382	1	1
Schistosoma mansoni	beta-14-galactosyltransferase	0.0106	0.2211	0.2211
Schistosoma mansoni	glutamate synthase	0.0035	0.0205	0.0205
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0035	0.0205	0.0205
Trichomonas vaginalis	glutathione reductase, putative	0.0132	0.2951	1
Schistosoma mansoni	glutamate synthase	0.0035	0.0205	0.0205
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0132	0.2951	0.2803
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0382	1	1
Toxoplasma gondii	pyridine nucleotide-disulfide oxidoreductase domain-containing protein	0.0035	0.0205	0.0205
Treponema pallidum	NADH oxidase	0.0132	0.2951	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0205	0.0205
Toxoplasma gondii	NADH dehydrogenase (NDH2-II)	0.0035	0.0205	0.0205
Toxoplasma gondii	NADPH-glutathione reductase	0.0132	0.2951	0.2951
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0097	0.1958	0.1958

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 671 nM	Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC	ChEMBL.	17088057
Ki (binding)	= 4.91 uM	Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I	ChEMBL.	16162007
Km (binding)	= 13.7 uM	Kinetic constant for galactosyltransferase inhibition was determined	ChEMBL.	3475471
Vmax (binding)	= 74 pM 0.5hr-1	Maximum rate constant was determined for galactosyltransferase activity	ChEMBL.	3475471

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: CHEMBL1743884

Bibliographic References

3 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.

Detailed information for compound 1518504