TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 669.322 | Formula: C16H26N5O18P3
H donors: 10 H acceptors: 15 LogP: -7.89 Rotable bonds: 11
Rule of 5 violations (Lipinski): 4
SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OC[C@@H]2O[C@@H](O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)OC([C@@H]1O)n1cnc2c1ncnc2N
InChi: 1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(36-15)1-34-40(28,29)38-42(32,33)39-41(30,31)35-2-6-8(22)10(24)12(26)16(27)37-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H,32,33)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12+,15?,16-/m1/s1
InChiKey: LDHIOGOAFFVWDH-MINQEEAFSA-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

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
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0131	0.0184	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0814	0.1583	0.5233
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus granulosus	nmda type glutamate receptor	0.058	0.1103	0.3647
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0912	0.1783	0.5896
Echinococcus multilocularis	nmda type glutamate receptor	0.058	0.1103	0.3647
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0333	0.0599	0.198
Trypanosoma brucei	C-8 sterol isomerase, putative	0.4926	1	0.5
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0131	0.0184	1
Loa Loa (eye worm)	hypothetical protein	0.0641	0.1229	0.1229
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0912	0.1783	0.5896
Brugia malayi	Glutamate receptor 2 precursor	0.0814	0.1583	0.1583
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0641	0.1229	0.4062
Echinococcus granulosus	receptor type guanylyl cyclase	0.0098	0.0117	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.1519	0.3025	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0098	0.0117	0.0386
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0098	0.0117	0.0117
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0131	0.0184	1
Echinococcus multilocularis	NMDA receptor	0.0333	0.0599	0.198
Chlamydia trachomatis	glutamine binding protein	0.0131	0.0184	0.5
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0333	0.0599	0.198
Loa Loa (eye worm)	carboxylesterase	0.0108	0.0138	0.0138
Onchocerca volvulus		0.0108	0.0138	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0098	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0098	0.0117	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0641	0.1229	0.1229
Brugia malayi	Guanylyl cyclase protein 23	0.0098	0.0117	0.0117
Schistosoma mansoni	glutamate receptor kainate	0.0814	0.1583	0.5233
Brugia malayi	hypothetical protein	0.0098	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus multilocularis	acetylcholinesterase	0.0641	0.1229	0.4062
Brugia malayi	Carboxylesterase family protein	0.0108	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.2518	0.507	0.507
Echinococcus granulosus	acetylcholinesterase	0.0641	0.1229	0.4062
Echinococcus granulosus	acetylcholinesterase	0.0641	0.1229	0.4062
Brugia malayi	Carboxylesterase family protein	0.0108	0.0138	0.0138
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0131	0.0184	0.5
Loa Loa (eye worm)	carboxylesterase	0.0108	0.0138	0.0138
Schistosoma mansoni	hypothetical protein	0.0333	0.0599	0.198
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0108	0.0138	0.0456
Schistosoma mansoni	glutamate receptor kainate	0.0814	0.1583	0.5233
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0108	0.0138	0.0456
Echinococcus multilocularis	carboxylesterase 5A	0.0641	0.1229	0.4062
Schistosoma mansoni	glutamate receptor AMPA	0.0814	0.1583	0.5233
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.4926	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0641	0.1229	0.4062
Leishmania major	C-8 sterol isomerase-like protein	0.4926	1	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.1519	0.3025	1
Loa Loa (eye worm)	hypothetical protein	0.4926	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0131	0.0184	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0098	0.0117	0.0117
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0098	0.0117	0.0386
Loa Loa (eye worm)	glutamate receptor	0.0098	0.0117	0.0117
Schistosoma mansoni	glutamate receptor NMDA	0.1394	0.277	0.9157
Brugia malayi	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0912	0.1783	0.5896
Echinococcus multilocularis	glutamate receptor NMDA	0.0482	0.0902	0.2983
Echinococcus multilocularis	glutamate receptor 2	0.0814	0.1583	0.5233
Schistosoma mansoni	acetylcholinesterase	0.0108	0.0138	0.0456
Echinococcus granulosus	tyrosine kinase	0.0098	0.0117	0.0386
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0117	0.0117
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0912	0.1783	0.5896
Echinococcus granulosus	neuroligin	0.0108	0.0138	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0108	0.0138	0.0456
Echinococcus granulosus	glutamate receptor 2	0.0579	0.1101	0.3639
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Echinococcus multilocularis	nmda type glutamate receptor	0.0946	0.1853	0.6127
Schistosoma mansoni	ATP-binding cassette transporter	0.0814	0.1583	0.5233
Echinococcus multilocularis	glutamate receptor 2	0.0912	0.1783	0.5896
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0098	0.0117	0.0386
Brugia malayi	metabotropic glutamate receptor type 2	0.0098	0.0117	0.0117
Echinococcus granulosus	nmda type glutamate receptor	0.0946	0.1853	0.6127
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0098	0.0117	0.0117
Schistosoma mansoni	protein kinase	0.0098	0.0117	0.0386
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0094	0.0109	0.0109
Schistosoma mansoni	metabotropic glutamate receptor	0.0098	0.0117	0.0386
Brugia malayi	Carboxylesterase family protein	0.0641	0.1229	0.1229
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0098	0.0117	0.0117
Schistosoma mansoni	BC026374 protein (S09 family)	0.0108	0.0138	0.0456
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0333	0.0599	0.198
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0048	0.0048
Echinococcus multilocularis	para nitrobenzyl esterase	0.0108	0.0138	0.0456
Loa Loa (eye worm)	glutamate receptor 2	0.0814	0.1583	0.1583
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0098	0.0117	0.0117
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0108	0.0138	0.5
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0912	0.1783	0.5896
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0098	0.0117	0.0117
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0108	0.0138	0.0456
Loa Loa (eye worm)	acetylcholinesterase 1	0.0641	0.1229	0.1229
Brugia malayi	Glutamate receptor 1 precursor	0.0814	0.1583	0.1583
Echinococcus multilocularis	tyrosine kinase	0.0098	0.0117	0.0386
Loa Loa (eye worm)	glutamate receptor 1	0.0814	0.1583	0.1583
Echinococcus granulosus	para nitrobenzyl esterase	0.0108	0.0138	0.0456
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0912	0.1783	0.5896
Trichomonas vaginalis	spcc417.12 protein, putative	0.0108	0.0138	0.5
Entamoeba histolytica	hypothetical protein	0.0098	0.0117	0.5
Echinococcus multilocularis	neuroligin	0.0108	0.0138	0.0456
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0912	0.1783	0.5896
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0108	0.0138	0.0456
Echinococcus granulosus	BC026374 protein S09 family	0.0108	0.0138	0.0456
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0333	0.0599	0.198
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0094	0.0109	0.0109
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0098	0.0117	0.0386
Onchocerca volvulus		0.0108	0.0138	1
Schistosoma mansoni	hypothetical protein	0.0064	0.0048	0.0158
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0333	0.0599	0.198
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0108	0.0138	0.0456
Loa Loa (eye worm)	carboxylesterase	0.0641	0.1229	0.1229
Onchocerca volvulus		0.0108	0.0138	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Schistosoma mansoni	metabotropic glutamate receptor	0.0098	0.0117	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Brugia malayi	Receptor family ligand binding region containing protein	0.0098	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0333	0.0599	0.198
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0109	0.0109
Onchocerca volvulus		0.0108	0.0138	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Echinococcus granulosus	glutamate receptor 2	0.0912	0.1783	0.5896
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0098	0.0117	0.0386
Echinococcus granulosus	glutamate receptor NMDA	0.0482	0.0902	0.2983
Schistosoma mansoni	tyrosine kinase	0.0098	0.0117	0.0386
Schistosoma mansoni	glutamate receptor kainate	0.0814	0.1583	0.5233
Brugia malayi	Carboxylesterase family protein	0.0108	0.0138	0.0138
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0912	0.1783	0.5896
Schistosoma mansoni	glutamate receptor NMDA	0.1519	0.3025	1
Brugia malayi	Carboxylesterase family protein	0.0108	0.0138	0.0138
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0094	0.0109	0.0109
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0465	0.0867	0.2866
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Echinococcus granulosus	carboxylesterase 5A	0.0641	0.1229	0.4062
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0098	0.0117	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0117	0.0117
Echinococcus multilocularis	glutamate receptor 2	0.0579	0.1101	0.3639
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0333	0.0599	0.198
Onchocerca volvulus		0.0108	0.0138	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0138	0.0138
Brugia malayi	Carboxylesterase family protein	0.0641	0.1229	0.1229
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0098	0.0117	0.0117
Schistosoma mansoni	tyrosine kinase	0.0098	0.0117	0.0386
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0108	0.0138	0.0456
Brugia malayi	latrophilin 2 splice variant baaae	0.0064	0.0048	0.0048
Schistosoma mansoni	gliotactin	0.0108	0.0138	0.0456

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 3.1 %	Evaluated for the inhibition of Hexokinase type III catalyzed reactions at 0.3 mM concentration	ChEMBL.	7108896
Inhibition (binding)	= 4.4 %	Evaluated for the inhibition of Hexokinase, type II catalyzed reactionsI at 0.3 mM concentration	ChEMBL.	7108896
Inhibition (binding)	= 5.6 %	Evaluated for the inhibition of Hexokinase, type I -catalyzed reactionsI at 0.6 mM concentration	ChEMBL.	7108896
Inhibition (binding)	= 6.2 %	Evaluated for the inhibition of Hexokinase type III catalyzed reactions at 0.6 mM concentration	ChEMBL.	7108896
Inhibition (binding)	= 9.3 %	Evaluated for the inhibition of Hexokinase, type I -catalyzed reactions at 0.3 mM concentration	ChEMBL.	7108896
Inhibition (binding)	= 10.1 %	Evaluated for the inhibition of Hexokinase, type II catalyzed reactions at 0.6 mM concentration	ChEMBL.	7108896
Ki (binding)	= 2.2 mM	Evaluated for the inhibition constant Ki against Hexokinase, type II	ChEMBL.	7108896

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: CHEMBL609929

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 915211