Detailed information for compound 52961

Basic information

Technical information
  • TDR Targets ID: 52961
  • Name: 2-amino-3-[5,6-dichloro-1-(phosphonomethyl)be nzimidazol-2-yl]propanoic acid
  • MW: 368.11 | Formula: C11H12Cl2N3O5P
  • H donors: 4 H acceptors: 6 LogP: -2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(C(=O)O)Cc1nc2c(n1CP(=O)(O)O)cc(c(c2)Cl)Cl
  • InChi: 1S/C11H12Cl2N3O5P/c12-5-1-8-9(2-6(5)13)16(4-22(19,20)21)10(15-8)3-7(14)11(17)18/h1-2,7H,3-4,14H2,(H,17,18)(H2,19,20,21)
  • InChiKey: PYAFCWDVRQHNFL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-amino-3-[5,6-dichloro-1-(phosphonomethyl)-2-benzimidazolyl]propanoic acid
  • 2-azanyl-3-[5,6-dichloro-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
  • 2-amino-3-[5,6-dichloro-1-(phosphonomethyl)benzimidazol-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 hexokinase 0.0496 1 1
Trypanosoma cruzi hexokinase, putative 0.0496 1 0.5
Trypanosoma brucei hexokinase 0.0496 1 0.5
Echinococcus multilocularis hexokinase 0.0496 1 1
Onchocerca volvulus 0.0496 1 1
Echinococcus granulosus hexokinase type 2 0.0496 1 1
Trypanosoma brucei hexokinase 0.0496 1 0.5
Plasmodium vivax hexokinase, putative 0.0496 1 0.5
Loa Loa (eye worm) hexokinase 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.271 0.0123
Toxoplasma gondii hexokinase 0.0496 1 0.5
Onchocerca volvulus 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.271 0.0123
Echinococcus multilocularis hexokinase type 2 0.0496 1 1
Loa Loa (eye worm) hexokinase 0.0311 0.6017 0.4604
Brugia malayi Hexokinase family protein 0.0311 0.6017 0.4604
Echinococcus multilocularis hexokinase 0.0496 1 1
Plasmodium falciparum hexokinase 0.0496 1 0.5
Leishmania major hexokinase, putative 0.0496 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0496 1 1
Brugia malayi Hexokinase family protein 0.0496 1 1
Treponema pallidum hexokinase (hxk) 0.0496 1 0.5
Echinococcus granulosus hexokinase 0.0496 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.6602 0.5396
Schistosoma mansoni hexokinase 0.0496 1 0.5
Brugia malayi hexokinase type II 0.0158 0.271 0.0123
Trypanosoma cruzi hexokinase, putative 0.0496 1 0.5
Echinococcus granulosus hexokinase 0.0496 1 1
Onchocerca volvulus 0.0496 1 1
Echinococcus multilocularis hexokinase 0.0496 1 1
Leishmania major hexokinase, putative 0.0496 1 0.5
Entamoeba histolytica hexokinase 1 0.0496 1 0.5
Loa Loa (eye worm) hexokinase 0.0496 1 1
Entamoeba histolytica hexokinase 2 0.0496 1 0.5
Trypanosoma brucei hexokinase, putative 0.0496 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Functional NMDA antagonist activity was confirmed in vivo in mice (intraperitoneally) using an NMDA-induced lethality assay; NT = Not tested ChEMBL. 11334562
ED50 (functional) = 2.58 mg kg-1 Functional NMDA antagonist activity was confirmed in vivo in mice (intraperitoneally) using an NMDA-induced lethality assay ChEMBL. 11334562
ED50 (functional) = 2.58 mg kg-1 Functional NMDA antagonist activity was confirmed in vivo in mice (intraperitoneally) using an NMDA-induced lethality assay ChEMBL. 11334562
IC50 (binding) uM Affinity for the NMDA receptor site was assessed by its ability to displace [3H]-TCP from its binding site in rat brain; NT = Not tested ChEMBL. 11334562
IC50 (binding) 0 uM Affinity for the NMDA receptor site was assessed by its ability to displace [3H]-TCP from its binding site in rat brain; NT = Not tested ChEMBL. 11334562
IC50 (binding) = 0.018 uM Displacement of [3H]-CPP from rat synaptic membrane glutamate NMDA receptor ChEMBL. 11334562
IC50 (binding) = 0.018 uM Displacement of [3H]-CPP from rat synaptic membrane glutamate NMDA receptor ChEMBL. 11334562
IC50 (binding) = 1 uM Displacement of [3H]-CPP from rat synaptic membrane glutamate NMDA receptor ChEMBL. 11334562
IC50 (binding) = 1 uM Displacement of [3H]-CPP from rat synaptic membrane glutamate NMDA receptor ChEMBL. 11334562

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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