Detailed information for compound 162527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.456 | Formula: C24H21N5O2
  • H donors: 2 H acceptors: 4 LogP: 3.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC21c1ccccc1c1c2n2ccnc2c(n1)O)NCc1ccccc1
  • InChi: 1S/C24H21N5O2/c30-22-21-25-12-14-28(21)20-19(27-22)17-9-4-5-10-18(17)24(20)11-6-13-29(24)23(31)26-15-16-7-2-1-3-8-16/h1-5,7-10,12,14H,6,11,13,15H2,(H,26,31)(H,27,30)
  • InChiKey: KCJVUNFCUVNFLZ-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 receptor ionotropic, AMPA Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 33.6 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Schistosoma mansoni glutamate receptor kainate Glutamate receptor ionotropic, AMPA   907 aa 753 aa 33.2 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 888 aa 34.0 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 886 aa 34.2 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, AMPA   907 aa 900 aa 40.6 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis glutamine binding protein 0.0052 0.4082 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0052 0.4082 0.5
Echinococcus granulosus jun protein 0.0097 1 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0085 0.8448 0.8448
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0052 0.4082 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.2792 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.3808 0.3808
Brugia malayi hypothetical protein 0.0042 0.2792 0.0427
Schistosoma mansoni jun-related protein 0.0079 0.7637 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.3808 0.3808
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.9654 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0052 0.4082 0.5
Echinococcus multilocularis jun protein 0.0097 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0039 0.247 0.247
Schistosoma mansoni glutamate receptor kainate 0.0039 0.247 0.3234
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.005 0.3808 0.3808
Onchocerca volvulus 0.0077 0.7292 0.5
Schistosoma mansoni glutamate receptor kainate 0.0039 0.247 0.3234
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.3808 0.3808
Echinococcus multilocularis nmda type glutamate receptor 0.0072 0.6694 0.6694
Echinococcus granulosus glutamate receptor 2 0.0029 0.1197 0.1197
Entamoeba histolytica hypothetical protein 0.0042 0.2792 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0039 0.247 0.3234
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.2792 0.2792
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.005 0.3808 0.3808
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0052 0.4082 0.5
Echinococcus multilocularis glutamate receptor 2 0.005 0.3808 0.3808
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.2792 0.2792
Schistosoma mansoni glutamate receptor NMDA 0.0039 0.247 0.3234
Schistosoma mansoni hypothetical protein 0.0042 0.2792 0.3655
Schistosoma mansoni hypothetical protein 0.0079 0.7637 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.3808 0.3808
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.2792 0.3655
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.005 0.3808 0.3808
Echinococcus granulosus glutamate NMDA receptor subunit 0.0039 0.247 0.247
Echinococcus granulosus nmda type glutamate receptor 0.0072 0.6694 0.6694
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0052 0.4082 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 1 1
Echinococcus granulosus glutamate receptor 2 0.005 0.3808 0.3808
Echinococcus multilocularis glutamate receptor 2 0.0029 0.1197 0.1197
Schistosoma mansoni glutamate receptor kainate 0.0039 0.247 0.3234
Schistosoma mansoni glutamate receptor NMDA 0.005 0.3808 0.4987
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0072 0.6694 0.6694
Entamoeba histolytica hypothetical protein 0.0042 0.2792 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.2792 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0085 0.8448 0.8448
Echinococcus multilocularis glutamate receptor 2 0.0039 0.247 0.247
Brugia malayi hypothetical protein 0.0077 0.7292 0.6404
Schistosoma mansoni ATP-binding cassette transporter 0.0039 0.247 0.3234
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.005 0.3808 0.3808
Schistosoma mansoni glutamate receptor AMPA 0.0039 0.247 0.3234

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 900 nM In vitro binding affinity towards glycine modulatory site on the NMDA receptors using [3H]-DCKA as radioligand in rat cortical membrane preparations ChEMBL. 10571148
IC50 (binding) = 900 nM In vitro binding affinity towards glycine modulatory site on the NMDA receptors using [3H]-DCKA as radioligand in rat cortical membrane preparations ChEMBL. 10571148
IC50 (binding) = 10000 nM In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]-AMPA as radioligand in rat cortical membrane preparations ChEMBL. 10571148
IC50 (binding) = 10000 nM In vitro binding affinity towards ionotropic glutamate receptor AMPA using [3H]-AMPA as radioligand in rat cortical membrane preparations ChEMBL. 10571148

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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