TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 261.23 | Formula: C13H11NO5
H donors: 2 H acceptors: 5 LogP: 2.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C(=O)c1c(O)c(O)nc2c1cccc2
InChi: 1S/C13H11NO5/c1-2-19-13(18)11(16)9-7-5-3-4-6-8(7)14-12(17)10(9)15/h3-6,15H,2H2,1H3,(H,14,17)
InChiKey: RFUKANYPDDQMMJ-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate NMDA receptor	Starlite/ChEMBL	No references

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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	1	1
Entamoeba histolytica	aldose reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0199	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0062	0.2211	0.1792
Echinococcus granulosus	voltage gated potassium channel subunit	0.0058	0.1967	0.1535
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Onchocerca volvulus		0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0199	1	1
Loa Loa (eye worm)	hypothetical protein	0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Loa Loa (eye worm)	oxidoreductase	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	1	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0044	0.117	0.095
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0199	1	1
Schistosoma mansoni	potassium channel beta	0.0058	0.1967	0.1767
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Mycobacterium tuberculosis	Conserved protein	0.0058	0.1967	0.1967
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0058	0.1967	0.5
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0058	0.1967	0.1535
Giardia lamblia	Aldose reductase	0.0199	1	0.5
Echinococcus multilocularis	aldehyde reductase	0.0141	0.6724	0.6548
Leishmania major	prostaglandin f synthase, putative	0.0199	1	1
Schistosoma mansoni	aldo-keto reductase	0.0199	1	1
Echinococcus granulosus	hypothetical protein	0.0199	1	1
Schistosoma mansoni	aldo-keto reductase	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Chlamydia trachomatis	glutamine binding protein	0.0023	0	0.5
Echinococcus multilocularis	aldo keto reductase	0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Onchocerca volvulus		0.0199	1	1
Onchocerca volvulus		0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Loa Loa (eye worm)	oxidoreductase	0.0199	1	1
Leishmania major	aldo-keto reductase-like protein	0.0199	1	1
Loa Loa (eye worm)	oxidoreductase	0.0199	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase	0.0199	1	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0044	0.117	0.0695
Plasmodium falciparum	aldehyde reductase, putative	0.0058	0.1967	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase	0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Toxoplasma gondii	aldose reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase	0.0199	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0199	1	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0042	0.1089	0.0867
Onchocerca volvulus		0.0199	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0141	0.6724	0.5922
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	1	1
Giardia lamblia	Aldose reductase	0.0199	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0058	0.1967	0.1535
Onchocerca volvulus		0.0199	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Loa Loa (eye worm)	oxidoreductase	0.0199	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0058	0.1967	0.1767
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0199	1	1
Echinococcus granulosus	aldo keto reductase	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Echinococcus granulosus	aldehyde reductase	0.0141	0.6724	0.6548
Brugia malayi	NADH-dependent xylose reductase	0.0058	0.1967	0.1767
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Mycobacterium ulcerans	hypothetical protein	0.0058	0.1967	0.1967
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0058	0.1967	0.0437
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Schistosoma mansoni	pol-related	0.0199	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0023	0	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0199	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0058	0.1967	0.5
Entamoeba histolytica	aldose reductase, putative	0.0199	1	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0062	0.2211	0.1792
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	1	1
Loa Loa (eye worm)	oxidoreductase	0.0199	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0044	0.117	0.0695
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0199	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0053	0.1701	0.1494
Trichomonas vaginalis	aldo-keto reductase, putative	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0051	0.16	0.139
Loa Loa (eye worm)	hypothetical protein	0.0062	0.2211	0.0728
Entamoeba histolytica	aldose reductase, putative	0.0199	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase	0.0199	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0199	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0199	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0199	1	1
Echinococcus multilocularis	aldo keto reductase	0.0199	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0	0.5
Mycobacterium ulcerans	oxidoreductase	0.0199	1	1
Onchocerca volvulus		0.0199	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0058	0.1967	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 uM	Displacement of [3H]-glycine from NMDA receptor of rat cortical membranes	ChEMBL.	No reference
IC50 (binding)	= 12 uM	Displacement of [3H]-glycine from NMDA receptor of rat cortical membranes	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 254971