TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 348.351 | Formula: C17H20N2O6
H donors: 3 H acceptors: 5 LogP: -0.26 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(C(C1O)O)n1ccc(=O)n(c1=O)Cc1ccc(cc1)C
InChi: 1S/C17H20N2O6/c1-10-2-4-11(5-3-10)8-19-13(21)6-7-18(17(19)24)16-15(23)14(22)12(9-20)25-16/h2-7,12,14-16,20,22-23H,8-9H2,1H3
InChiKey: KWRDUBFYCQFMAN-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

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
Brugia malayi	Glutamate receptor 1 precursor	0.0144	0.2111	0.2111
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Echinococcus granulosus	slit 2 protein	0.0076	0.0869	0.1943
Brugia malayi	GCC2 and GCC3 family protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Toxoplasma gondii	EGF family domain-containing protein	0.0076	0.0869	1
Brugia malayi	Cadherin domain containing protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0575	1	1
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Brugia malayi	Blistered cuticle protein 3	0.0273	0.4471	0.4471
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Brugia malayi	Calcium binding EGF domain containing protein	0.0076	0.0869	0.0869
Onchocerca volvulus	Peroxidase homolog	0.0273	0.4471	0.4471
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Onchocerca volvulus		0.0273	0.4471	0.4471
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0064	0.0647	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Schistosoma mansoni	cell polarity protein	0.0076	0.0869	0.1943
Echinococcus granulosus	neurogenic locus notch protein	0.0076	0.0869	0.1943
Brugia malayi	Muscle positioning protein 4	0.0076	0.0869	0.0869
Schistosoma mansoni	glutamate receptor NMDA	0.0054	0.0462	0.1033
Echinococcus granulosus	neurogenic locus notch protein 4	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Echinococcus granulosus	neurogenic locus notch protein	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Onchocerca volvulus		0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	Notch2	0.0076	0.0869	0.0869
Onchocerca volvulus	Putative cubilin	0.0076	0.0869	0.0869
Onchocerca volvulus		0.0273	0.4471	0.4471
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Brugia malayi	Animal haem peroxidase family protein	0.0273	0.4471	0.4471
Onchocerca volvulus	Peroxidasin homolog	0.0273	0.4471	0.4471
Schistosoma mansoni	glutamate receptor kainate	0.0054	0.0462	0.1033
Schistosoma mansoni	ATP-binding cassette transporter	0.0054	0.0462	0.1033
Loa Loa (eye worm)	blistered cuticle protein 3	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.009	0.1132	0.1132
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Onchocerca volvulus	Slit protein homolog	0.0076	0.0869	0.0869
Loa Loa (eye worm)	glutamate receptor 2	0.0054	0.0462	0.0462
Echinococcus granulosus	delta-like protein 1	0.0076	0.0869	0.1943
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Brugia malayi	Calcium binding EGF domain containing protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Schistosoma mansoni	glutamate receptor kainate	0.0054	0.0462	0.1033
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0076	0.0869	0.1943
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Brugia malayi	Animal haem peroxidase family protein	0.0273	0.4471	0.4471
Onchocerca volvulus		0.0273	0.4471	0.4471
Echinococcus multilocularis	peroxidasin	0.0273	0.4471	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0064	0.0647	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Brugia malayi	Peroxidasin	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Echinococcus multilocularis	fibropellin Ia	0.0076	0.0869	0.1943
Brugia malayi	Cadherin domain containing protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.009	0.1132	0.1132
Echinococcus multilocularis	neurogenic locus protein delta	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	neurogenic locus notch protein	0.0076	0.0869	0.1943
Brugia malayi	Animal haem peroxidase family protein	0.0273	0.4471	0.4471
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Echinococcus granulosus	notch	0.0076	0.0869	0.1943
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	Calcium binding EGF domain containing protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Schistosoma mansoni	glutamate receptor AMPA	0.0054	0.0462	0.1033
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Schistosoma mansoni	glutamate receptor NMDA	0.0064	0.0647	0.1448
Brugia malayi	Animal haem peroxidase family protein	0.0273	0.4471	0.4471
Loa Loa (eye worm)	animal heme peroxidase	0.0273	0.4471	0.4471
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0064	0.0647	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus multilocularis	neurogenic locus protein delta	0.0076	0.0869	0.1943
Schistosoma mansoni	septate junction protein	0.0076	0.0869	0.1943
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0064	0.0647	0.1448
Schistosoma mansoni	peroxidasin	0.0273	0.4471	1
Brugia malayi	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus granulosus	peroxidasin	0.0273	0.4471	1
Schistosoma mansoni	laminin gamma-3 chain	0.0076	0.0869	0.1943
Echinococcus granulosus	fibropellin Ia	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus multilocularis	protein jagged 1	0.0076	0.0869	0.1943
Echinococcus granulosus	glutamate receptor subunit protein glur	0.011	0.1494	0.3342
Echinococcus granulosus	glutamate receptor 2	0.0134	0.1934	0.4327
Onchocerca volvulus	Peroxidase homolog	0.0273	0.4471	0.4471
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Echinococcus granulosus	protein jagged 2	0.0076	0.0869	0.1943
Echinococcus multilocularis	neural cadherin	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	Animal haem peroxidase family protein	0.0273	0.4471	0.4471
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0076	0.0869	0.0869
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.011	0.1494	0.3342
Schistosoma mansoni	glutamate receptor kainate	0.0054	0.0462	0.1033
Loa Loa (eye worm)	hypothetical protein	0.009	0.1132	0.1132
Brugia malayi	notch-like transmembrane receptor	0.0076	0.0869	0.0869
Schistosoma mansoni	notch	0.0076	0.0869	0.1943
Echinococcus granulosus	protein jagged 1	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	protein jagged 1	0.0076	0.0869	0.1943
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0064	0.0647	0.1448
Schistosoma mansoni	slit	0.0076	0.0869	0.1943
Loa Loa (eye worm)	notch protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0054	0.0462	0.1033
Echinococcus multilocularis	slit 2 protein	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Onchocerca volvulus	Peroxidasin homolog	0.0273	0.4471	0.4471
Echinococcus granulosus	protein jagged 1	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	EGF-like domain containing protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	glutamate receptor 2	0.0144	0.2111	0.4722
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	neurogenic locus notch protein	0.0076	0.0869	0.1943
Echinococcus multilocularis	notch	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0154	0.2297	0.5137
Onchocerca volvulus		0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Echinococcus granulosus	glutamate receptor 2	0.0154	0.2297	0.5137
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0154	0.2297	0.5137
Loa Loa (eye worm)	animal heme peroxidase	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	Delta serrate ligand family protein	0.0076	0.0869	0.0869
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0076	0.0869	0.1943
Loa Loa (eye worm)	animal heme peroxidase	0.0273	0.4471	0.4471
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Loa Loa (eye worm)	animal heme peroxidase	0.0273	0.4471	0.4471
Echinococcus granulosus	protein jagged 2	0.0076	0.0869	0.1943
Echinococcus granulosus	glutamate receptor 4	0.009	0.1132	0.2531
Onchocerca volvulus	Chorion peroxidase homolog	0.0273	0.4471	0.4471
Onchocerca volvulus		0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus multilocularis	protein jagged 2	0.0076	0.0869	0.1943
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0054	0.0462	0.1033
Onchocerca volvulus	Dual oxidase homolog	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus multilocularis	glutamate receptor 2	0.0134	0.1934	0.4327
Giardia lamblia	High cysteine protein	0.0076	0.0869	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0154	0.2297	0.5137
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Onchocerca volvulus		0.0076	0.0869	0.0869
Loa Loa (eye worm)	glutamate receptor 1	0.0144	0.2111	0.2111
Echinococcus granulosus	neural cadherin	0.0076	0.0869	0.1943
Onchocerca volvulus		0.0076	0.0869	0.0869
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus granulosus	neurogenic locus protein delta	0.0076	0.0869	0.1943
Schistosoma mansoni	glutamate receptor AMPA	0.0054	0.0462	0.1033
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Onchocerca volvulus	Neurogenic locus notch homolog	0.0076	0.0869	0.0869
Echinococcus multilocularis	glutamate receptor 4	0.009	0.1132	0.2531
Schistosoma mansoni	peroxidasin	0.0273	0.4471	1
Loa Loa (eye worm)	hypothetical protein	0.0273	0.4471	0.4471
Echinococcus granulosus	glutamate receptor 1	0.009	0.1132	0.2531
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0575	1	1
Schistosoma mansoni	hypothetical protein	0.0076	0.0869	0.1943
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0869	0.0869
Brugia malayi	Glutamate receptor 2 precursor	0.0144	0.2111	0.2111
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0064	0.0647	0.1448

Activities

Activity type	Activity value	Assay description	Source	Reference
Control (functional)	= 308 %	Tested for PB (pentobarbital)-induced sleep effect expressed as percent control of sleeping time at a dosage (icv) of 2.0 uM concentration	ChEMBL.	3681892
Sleeping time (functional)	None 0 min	Hypnotic activity expressed as sleeping time was determined in ddN strain mice by the iv administration of 0.5 umol/kg of the compound; None indicates that the mouse could not fall into sleep	ChEMBL.	3681892
Sleeping time (functional)	= 36 min	Hypnotic activity expressed as sleeping time was determined in ddN strain mice by the icv administration of 2.0 uMol/mouse of the compound	ChEMBL.	3681892

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: 212602

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 114179