TDR Targets

Basic information

Technical information

TDR Targets ID: 189315
Name: 2-amino-3-[6,7-dimethyl-3-(phosphonomethyl)qu inoxalin-2-yl]propanoic acid
MW: 339.284 | Formula: C14H18N3O5P
H donors: 4 H acceptors: 7 LogP: -3.35 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(Cc1nc2cc(C)c(cc2nc1CP(=O)(O)O)C)N
InChi: 1S/C14H18N3O5P/c1-7-3-10-11(4-8(7)2)17-13(6-23(20,21)22)12(16-10)5-9(15)14(18)19/h3-4,9H,5-6,15H2,1-2H3,(H,18,19)(H2,20,21,22)
InChiKey: XXGDJSWSYQSHHP-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

2-amino-3-[6,7-dimethyl-3-(phosphonomethyl)-2-quinoxalinyl]propanoic acid
2-azanyl-3-[6,7-dimethyl-3-(phosphonomethyl)quinoxalin-2-yl]propanoic acid
2-amino-3-[6,7-dimethyl-3-(phosphonomethyl)quinoxalin-2-yl]propionic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate NMDA receptor	Starlite/ChEMBL	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
Mycobacterium leprae	conserved hypothetical protein	0.0066	0.0088	0.5
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0066	0.0088	0.5
Toxoplasma gondii	phosphoglycerate mutase	0.0066	0.0088	0.5
Schistosoma mansoni	6-phosphofructokinase	0.3925	1	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Brugia malayi	UBASH3A protein homolog	0.0066	0.0088	0.5
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0066	0.0088	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0066	0.0088	0.0088
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0066	0.0088	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3925	1	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2316	0.5868	1
Echinococcus granulosus	phosphoglycerate mutase	0.0066	0.0088	0.0088
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3925	1	1
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0066	0.0088	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0066	0.0088	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3858	0.983	0.9828
Mycobacterium leprae	probable isochorismate synthase EntC	0.0066	0.0088	0.5
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0066	0.0088	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1675	0.422	0.4169
Treponema pallidum	phosphoglyceromutase	0.0066	0.0088	0.5
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0066	0.0088	0.5
Giardia lamblia	Hypothetical protein	0.2316	0.5868	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0088	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0066	0.0088	0.0088
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Echinococcus granulosus	phosphoglycerate mutase	0.0066	0.0088	0.0088
Mycobacterium tuberculosis	Conserved protein	0.0066	0.0088	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0066	0.0088	0.0088
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Onchocerca volvulus		0.3925	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.422	0.4169
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0066	0.0088	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3925	1	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3858	0.983	0.9828
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0066	0.0088	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0066	0.0088	0.5
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2316	0.5868	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0066	0.0088	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.422	0.4169
Loa Loa (eye worm)	hypothetical protein	0.3858	0.983	0.9828
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3858	0.983	0.9828
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0066	0.0088	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0066	0.0088	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0066	0.0088	0.0088
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3925	1	1
Mycobacterium ulcerans	hypothetical protein	0.2316	0.5868	1
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0066	0.0088	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.422	0.4169
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0066	0.0088	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0066	0.0088	0.0088
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Plasmodium vivax	phosphoglucomutase-2, putative	0.0066	0.0088	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0066	0.0088	0.0088
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Echinococcus granulosus	phosphoglycerate mutase	0.0066	0.0088	0.0088
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0066	0.0088	0.0088
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0066	0.0088	0.5
Giardia lamblia	Hypothetical protein	0.2316	0.5868	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0066	0.0088	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0088	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0066	0.0088	0.5
Mycobacterium tuberculosis	Conserved protein	0.0066	0.0088	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0066	0.0088	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3925	1	1
Loa Loa (eye worm)	hypothetical protein	0.3925	1	1
Loa Loa (eye worm)	hypothetical protein	0.225	0.5698	0.566
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3858	0.983	0.9828
Plasmodium vivax	phosphoglycerate mutase, putative	0.0066	0.0088	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	~ 10 mg kg-1	Tested in vivo for inhibition of NMDA induced lethality, in male Swiss-Albino mice after ip administration.	ChEMBL.	8093907
ED50 (functional)	~ 10 mg kg-1	Tested in vivo for inhibition of NMDA induced lethality, in male Swiss-Albino mice after ip administration.	ChEMBL.	8093907
IC50 (binding)	= 22.3 nM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-CPP as the radioligand.	ChEMBL.	8093907
IC50 (binding)	= 22.3 nM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-CPP as the radioligand.	ChEMBL.	8093907
IC50 (binding)	= 16.4 uM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-TCP as the radioligand.	ChEMBL.	8093907
IC50 (binding)	= 16.4 uM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-TCP as the radioligand.	ChEMBL.	8093907

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

PubChem: 10359814

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 189315