TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 226.189 | Formula: C8H10N4O4
H donors: 3 H acceptors: 4 LogP: -2.65 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: [N-]=[N+]=N[C@@H]1C[C@@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(N)C(=O)O
InChi: 1S/C8H10N4O4/c9-8(7(15)16)1-2(11-12-10)3-4(5(3)8)6(13)14/h2-5H,1,9H2,(H,13,14)(H,15,16)/t2-,3+,4+,5+,8+/m1/s1
InChiKey: OBUIZKQQNAWVEW-RTHBWCHNSA-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	glutamate receptor, metabotropic 8	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, metabotropic 3	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, metabotropic 2	Starlite/ChEMBL	References
Homo sapiens	glutamate receptor, metabotropic 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095

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
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.073	0.275	0.4012
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Schistosoma mansoni	metabotropic glutamate receptor	0.0205	0.0624	0.0911
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0283	0.0943	0.3428
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0222	0.0692	0.2352
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Schistosoma mansoni	amine oxidase	0.0283	0.0943	0.1375
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0061	0.0042	0.0154
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0283	0.0943	0.5
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0283	0.0943	0.3428
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.073	0.275	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.007	0.0079	0.0269
Onchocerca volvulus		0.0778	0.2942	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0283	0.0943	0.1375
Brugia malayi	amine oxidase, flavin-containing family protein	0.0331	0.1135	0.3857
Loa Loa (eye worm)	hypothetical protein	0.0778	0.2942	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.007	0.0079	0.0288
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.007	0.0079	0.0288
Loa Loa (eye worm)	hypothetical protein	0.007	0.0079	0.0269
Schistosoma mansoni	cathepsin D (A01 family)	0.007	0.0079	0.0116
Onchocerca volvulus	CoRest homolog	0.0181	0.0527	0.1565
Brugia malayi	metabotropic glutamate receptor type 2	0.0119	0.0278	0.0945
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0301	0.1014	0.3686
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0061	0.0042	0.0154
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2238	0.8853	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Loa Loa (eye worm)	glutamate receptor	0.0096	0.0185	0.0629
Loa Loa (eye worm)	hypothetical protein	0.007	0.0079	0.0269
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0283	0.0943	1
Brugia malayi	Pepsin A precursor	0.007	0.0079	0.0269
Loa Loa (eye worm)	hypothetical protein	0.007	0.0079	0.0269
Toxoplasma gondii	histone lysine-specific demethylase	0.0283	0.0943	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0283	0.0943	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.007	0.0079	0.0269
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.007	0.0079	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0049	0.0168
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0176	0.0506	0.1722
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2522	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0527	0.1792
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0283	0.0943	1
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0063	0.0049	0.0168
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0278	0.0921	0.1343
Schistosoma mansoni	metabotropic glutamate receptor	0.0119	0.0278	0.0405
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0283	0.0943	0.5
Loa Loa (eye worm)	hypothetical protein	0.0301	0.1014	0.3446
Schistosoma mansoni	lipoxygenase	0.0061	0.0042	0.0062
Schistosoma mansoni	amine oxidase	0.0283	0.0943	0.1375
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Loa Loa (eye worm)	hypothetical protein	0.073	0.275	0.9348
Brugia malayi	aspartic protease BmAsp-1, identical	0.007	0.0079	0.0269
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0506	0.1722
Schistosoma mansoni	memapsin-2 (A01 family)	0.1745	0.6855	1
Loa Loa (eye worm)	aspartyl protease 6	0.007	0.0079	0.0269
Loa Loa (eye worm)	hypothetical protein	0.073	0.275	0.9348
Loa Loa (eye worm)	glutamate receptor	0.0244	0.0785	0.2669
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.007	0.0079	0.5
Plasmodium falciparum	protoporphyrinogen oxidase	0.0283	0.0943	1
Schistosoma mansoni	cathepsin D (A01 family)	0.007	0.0079	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0331	0.1135	0.3857
Brugia malayi	hypothetical protein	0.0283	0.0943	0.3205
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0283	0.0943	1
Brugia malayi	Receptor family ligand binding region containing protein	0.0063	0.0049	0.0168
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0283	0.0943	1
Echinococcus multilocularis		0.0283	0.0943	0.3428
Plasmodium vivax	hypothetical protein, conserved	0.0283	0.0943	1
Brugia malayi	SWIRM domain containing protein	0.0778	0.2942	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0301	0.1014	0.3686
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0283	0.0943	0.5
Loa Loa (eye worm)	hypothetical protein	0.0283	0.0943	0.3205
Leishmania major	UDP-galactopyranose mutase	0.0283	0.0943	0.5
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0205	0.0624	0.2271
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0205	0.0624	0.2271
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0063	0.0049	0.0168
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.007	0.0079	0.0116
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0283	0.0943	1
Brugia malayi	hypothetical protein	0.007	0.0079	0.0269
Echinococcus granulosus	lysine specific histone demethylase 1A	0.073	0.275	1
Brugia malayi	hypothetical protein	0.007	0.0079	0.0269
Plasmodium vivax	hypothetical protein, conserved	0.0283	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.0283	0.0943	0.3205
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0244	0.0785	0.2669
Brugia malayi	Eukaryotic aspartyl protease family protein	0.007	0.0079	0.0269

Activities

Activity type	Activity value	Assay description	Source	Reference
%max (binding)	= 82 %	Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay relative to glutamate	ChEMBL.	23675965
%max (binding)	= 96 %	Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay relative to glutamate	ChEMBL.	23675965
%max (binding)	= 97 %	Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay relative to glutamate	ChEMBL.	23675965
%max (binding)	= 99 %	Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay relative to LAP4	ChEMBL.	23675965
EC50 (binding)	= 8.2 nM	Agonist activity at human mGlu2 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay	ChEMBL.	23675965
EC50 (binding)	= 12.3 nM	Agonist activity at human mGlu3 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by HTRF assay	ChEMBL.	23675965
EC50 (binding)	= 780 nM	Agonist activity at human mGlu6 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay	ChEMBL.	23675965
EC50 (binding)	= 12400 nM	Agonist activity at human mGlu8 receptor expressed in golden Syrian hamster AV12 cells coexpressing EAAT1 after 20 mins by FLIPR assay	ChEMBL.	23675965

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: CHEMBL2381644

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 1761900