Detailed information for compound 2117528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.051 | Formula: C17H10ClF4N5O
  • H donors: 0 H acceptors: 3 LogP: 1.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 0
  • SMILES: N#C[C@@H]1C[C@H]1c1c(F)ccc2n1c(=O)cc(n2)Cn1nc(cc1Cl)C(F)(F)F
  • InChi: InChI=1S/C17H10ClF4N5O/c18-13-5-12(17(20,21)22)25-26(13)7-9-4-15(28)27-14(24-9)2-1-11(19)16(27)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1
  • InChiKey: CMWBJBAILPBLIB-WCBMZHEXSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, AMPA 2 References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus nmda type glutamate receptor 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
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative 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 glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum expressed protein 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 2 883 aa 810 aa 34.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.3188 0.5951
Brugia malayi Glutamate receptor 2 precursor 0.0106 0.4271 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0071 0.0664 0.124
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0071 0.0664 0.124
Echinococcus granulosus glutamate receptor 2 0.0116 0.5357 1
Echinococcus multilocularis nmda type glutamate receptor 0.0106 0.4274 0.7979
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.3188 0.5951
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0116 0.5357 1
Brugia malayi Glutamate receptor 1 precursor 0.0106 0.4271 0.5
Echinococcus multilocularis glutamate receptor 2 0.0106 0.4271 0.7972
Echinococcus granulosus glutamate receptor 2 0.0096 0.3238 0.6045
Echinococcus multilocularis glutamate receptor 2 0.0116 0.5357 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0116 0.5357 1
Echinococcus multilocularis nmda type glutamate receptor 0.0115 0.5307 0.9906
Loa Loa (eye worm) glutamate receptor 1 0.0106 0.4271 0.5
Echinococcus multilocularis glutamate receptor 2 0.0096 0.3238 0.6045
Echinococcus granulosus nmda type glutamate receptor 0.0106 0.4274 0.7979
Echinococcus granulosus nmda type glutamate receptor 0.0115 0.5307 0.9906

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.021 uM Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay LITERATURE. 28105280
EC50 (ADMET) = 0.46 uM Positive allosteric modulation of human GluA2 receptor flop isoform assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay LITERATURE. 28105280
EC50 (ADMET) = 3.1 uM Positive allosteric modulation of human GluA2 receptor flip isoform assessed as increase in glutamate-induced calcium flux measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay LITERATURE. 28105280
Emax (ADMET) = 67 % Positive allosteric modulation of human GluA2 receptor flip isoform assessed as increase in glutamate-induced calcium flux at 125 uM measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay relative to glutamate LITERATURE. 28105280
Emax (ADMET) = 69 % Positive allosteric modulation of human GluA2 receptor flop isoform assessed as increase in glutamate-induced calcium flux at 125 uM measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay relative to glutamate LITERATURE. 28105280
Emax (binding) = 151 % Positive allosteric modulation of GluN1/GluN2A receptor (unknown origin) expressed in CHO cells assessed as increase in glutamate-induced calcium flux at 125 uM measured at time interval of 5 mins in presence of saturating glycine by calcium dye-based fluorescence assay relative to glutamate LITERATURE. 28105280

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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