Detailed information for compound 189315

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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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

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

1 literature reference was collected for this gene.

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