TDR Targets

Basic information

Technical information

TDR Targets ID: 200868
Name: 2-amino-3-[3-[(E)-2-phosphonoethenyl]quinoxal in-2-yl]propanoic acid
MW: 323.241 | Formula: C13H14N3O5P
H donors: 4 H acceptors: 7 LogP: -3.59 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(Cc1nc2ccccc2nc1/C=C/P(=O)(O)O)N
InChi: 1S/C13H14N3O5P/c14-8(13(17)18)7-12-11(5-6-22(19,20)21)15-9-3-1-2-4-10(9)16-12/h1-6,8H,7,14H2,(H,17,18)(H2,19,20,21)/b6-5+
InChiKey: FQLTVGQPTTUPKV-AATRIKPKSA-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-[3-[(E)-2-phosphonovinyl]quinoxalin-2-yl]propanoic acid
2-amino-3-[3-[(E)-2-phosphonovinyl]-2-quinoxalinyl]propanoic acid
2-azanyl-3-[3-[(E)-2-phosphonoethenyl]quinoxalin-2-yl]propanoic acid
2-amino-3-[3-[(E)-2-phosphonovinyl]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
Schistosoma mansoni	sodium/chloride dependent transporter	0.0079	0.0505	0.1122
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0079	0.0505	0.1122
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.003	0.0065	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0467	0.3983	0.3943
Echinococcus granulosus	equilibrative nucleoside transporter 3	0.0124	0.0904	0.2142
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1138	1	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Plasmodium falciparum	transporter, putative	0.0079	0.0505	0.5
Echinococcus multilocularis	serotonin transporter	0.0467	0.3983	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0079	0.0505	0.1122
Echinococcus granulosus	FTZ F1 alpha	0.0365	0.3069	0.7669
Echinococcus multilocularis	FTZ F1 alpha	0.0092	0.0618	0.1412
Brugia malayi	MH2 domain containing protein	0.0097	0.0668	0.0606
Onchocerca volvulus		0.0079	0.0505	0.1122
Loa Loa (eye worm)	transcription factor SMAD2	0.0097	0.0668	0.0606
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	0.0443
Mycobacterium tuberculosis	Conserved protein	0.003	0.0065	0.0427
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.008	0.0039
Echinococcus multilocularis	equilibrative nucleoside transporter protein	0.0124	0.0904	0.2142
Onchocerca volvulus		0.0079	0.0505	0.1122
Schistosoma mansoni	sodium/chloride dependent transporter	0.0079	0.0505	0.1122
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0092	0.0618	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0618	0.0557
Brugia malayi	hypothetical protein	0.0124	0.0904	0.0844
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0124	0.0904	1
Leishmania major	C-8 sterol isomerase-like protein	0.1138	1	1
Loa Loa (eye worm)	norepinephrine transporter	0.0467	0.3983	0.3943
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0124	0.0904	0.2142
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0124	0.0904	1
Toxoplasma gondii	hypothetical protein	0.0079	0.0505	1
Giardia lamblia	Hypothetical protein	0.0124	0.0904	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0097	0.0668	0.0606
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	0.0443
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0124	0.0904	0.2142
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0467	0.3983	1
Mycobacterium tuberculosis	Probable esterase LipL	0.003	0.0065	0.0427
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.008	0.0039
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.003	0.0065	0.0427
Echinococcus granulosus	sodium and chloride dependent glycine	0.0079	0.0505	0.1122
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0079	0.0505	1
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0124	0.0904	0.2142
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0092	0.0618	0.0557
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0467	0.3983	0.3943
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Mycobacterium tuberculosis	Probable lipase LipE	0.003	0.0065	0.0427
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Mycobacterium ulcerans	esterase/lipase LipP	0.003	0.0065	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0124	0.0904	1
Echinococcus granulosus	equilibrative nucleoside transporter	0.0124	0.0904	0.2142
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Brugia malayi	hypothetical protein	0.0079	0.0505	0.0443
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0102	0.0711	0.1649
Brugia malayi	Nucleoside transporter family protein	0.0124	0.0904	0.0844
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Loa Loa (eye worm)	serotonin transporter b	0.0467	0.3983	0.3943
Schistosoma mansoni	hypothetical protein	0.0074	0.0455	0.0994
Mycobacterium tuberculosis	Conserved protein	0.003	0.0065	0.0427
Mycobacterium tuberculosis	Conserved protein	0.003	0.0065	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0467	0.3983	0.3943
Treponema pallidum	sodium- and chloride- dependent transporter	0.0467	0.3983	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0079	0.0505	0.1122
Schistosoma mansoni	sodium/chloride dependent transporter	0.0467	0.3983	1
Loa Loa (eye worm)	hypothetical protein	0.0467	0.3983	0.3943
Onchocerca volvulus		0.0467	0.3983	1
Plasmodium vivax	amine transporter, putative	0.0079	0.0505	1
Mycobacterium leprae	Probable lipase LipE	0.003	0.0065	0.5
Mycobacterium ulcerans	beta-lactamase	0.003	0.0065	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0904	0.0844
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0092	0.0618	0.1412
Mycobacterium tuberculosis	Probable lipase LipD	0.003	0.0065	0.0427
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	0.0443
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0467	0.3983	0.3943
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Entamoeba histolytica	nucleoside transporter, putative	0.0124	0.0904	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0079	0.0505	0.1122
Mycobacterium ulcerans	lipase LipD	0.003	0.0065	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.003	0.0065	0.0427
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	0.0443
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0193	0.1528	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0092	0.0618	0.1412
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0079	0.0505	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0079	0.0505	0.0443
Mycobacterium leprae	conserved hypothetical protein	0.003	0.0065	0.5
Loa Loa (eye worm)	hypothetical protein	0.1138	1	1
Plasmodium falciparum	amino acid transporter, putative	0.0079	0.0505	0.5
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1138	1	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0079	0.0505	0.1122
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0079	0.0505	0.1122
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0079	0.0505	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0904	0.0844
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0904	0.0844
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	1
Plasmodium vivax	hypothetical protein, conserved	0.0079	0.0505	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0124	0.0904	1
Mycobacterium ulcerans	hypothetical protein	0.003	0.0065	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0079	0.0505	0.1122
Echinococcus granulosus	sodium and chloride dependent glycine	0.0079	0.0505	0.1122
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0079	0.0505	0.1122
Onchocerca volvulus		0.0079	0.0505	0.1122
Toxoplasma gondii	hypothetical protein	0.0079	0.0505	1
Loa Loa (eye worm)	hypothetical protein	0.0582	0.501	0.4978
Echinococcus granulosus	serotonin transporter	0.0467	0.3983	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0079	0.0505	0.1122
Mycobacterium tuberculosis	Probable hydrolase	0.003	0.0065	0.0427
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.003	0.0065	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.008	0.0039
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0079	0.0505	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0505	0.0443
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0092	0.0618	0.1412

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)	> 1000 nM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-CPP as the radioligand.	ChEMBL.	8093907
IC50 (binding)	> 1000 nM	Tested for binding affinity against NMDA receptor, from rat synaptic membrane, using [3H]-CPP 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: 10245610

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 200868