Detailed information for compound 155118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.576 | Formula: C8H3ClF3N3O3
  • H donors: 2 H acceptors: 5 LogP: 1.28 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c(nc1O)cc(c([n+]2[O-])Cl)C(F)(F)F
  • InChi: 1S/C8H3ClF3N3O3/c9-4-2(8(10,11)12)1-3-5(15(4)18)14-7(17)6(16)13-3/h1H,(H,13,16)(H,14,17)
  • InChiKey: ANSKMXKJVBTPEI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Glutamate receptor IA Glutamate (NMDA) receptor subunit zeta 1   938 aa 979 aa 23.7 %
Drosophila melanogaster NMDA receptor 2 Glutamate (NMDA) receptor subunit zeta 1   938 aa 878 aa 27.4 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate (NMDA) receptor subunit zeta 1   938 aa 822 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.0127 0.0539 0.4173
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0256 0.1266 0.5
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0256 0.1266 0.125
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.0019 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.1798 1 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0256 0.1266 0.5
Mycobacterium ulcerans hypothetical protein 0.1798 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0256 0.1266 0.125
Brugia malayi Pax transcription factor protein 2 0.1211 0.6675 1
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.0358 0.2723
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0019 0.0147
Echinococcus multilocularis aminopeptidase N 0.0035 0.0019 0.0147
Mycobacterium ulcerans acetylornithine aminotransferase 0.0256 0.1266 0.125
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0256 0.1266 0.125
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1798 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0256 0.1266 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0019 0.0147
Plasmodium vivax ornithine aminotransferase, putative 0.0256 0.1266 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0256 0.1266 1
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.0358 0.283
Echinococcus multilocularis ornithine aminotransferase 0.0256 0.1266 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0256 0.1266 0.125
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1798 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0.0019 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.1211 0.6675 1
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.0384 0.3036
Echinococcus granulosus nmda type glutamate receptor 0.01 0.0384 0.2931
Mycobacterium ulcerans L-lysine aminotransferase 0.0256 0.1266 0.125
Plasmodium falciparum ornithine aminotransferase 0.0256 0.1266 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0256 0.1266 0.1874
Echinococcus multilocularis nmda type glutamate receptor 0.0127 0.0539 0.4259
Echinococcus granulosus ornithine aminotransferase 0.0256 0.1266 1
Schistosoma mansoni glutamate receptor NMDA 0.0109 0.0435 0.3339
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0.0019 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0019 0.0147
Echinococcus granulosus Aminotransferase class III 0.0256 0.1266 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.0019 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0.0019 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1798 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0256 0.1266 0.5
Entamoeba histolytica aminopeptidase, putative 0.0035 0.0019 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0.0019 0.5
Echinococcus multilocularis Aminotransferase class III 0.0256 0.1266 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0019 0.0147
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0.0019 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0035 0.0019 0.5
Onchocerca volvulus 0.1211 0.6675 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0035 0.0019 0.0147
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0035 0.0019 0.0147

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 30 mg kg-1 Compound was evaluated in vivo for antagonistic activity against glycine site in NMDA induced convulsion model in rats after iv administration. ChEMBL. No reference
ED50 (functional) = 60 mg kg-1 Compound was evaluated in vivo for antagonistic activity against glycine site in NMDA induced convulsion model in rats after ip administration. ChEMBL. No reference
Ki (binding) = -6.29 In vitro binding affinity for glycine site on the NMDA receptor. ChEMBL. No reference
Log Ki (binding) = 6.29 In vitro binding affinity for glycine site on the NMDA receptor. ChEMBL. No reference

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

No literature references available for this target.

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