Detailed information for compound 74704

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.808 | Formula: C22H13ClFN3O3
  • H donors: 1 H acceptors: 4 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(=O)n(c(n2)/C=C/c1cccc(n1)C(=O)O)c1ccccc1Cl
  • InChi: 1S/C22H13ClFN3O3/c23-16-5-1-2-7-19(16)27-20(11-9-14-4-3-6-18(25-14)22(29)30)26-17-10-8-13(24)12-15(17)21(27)28/h1-12H,(H,29,30)/b11-9+
  • InChiKey: PXJPTTIMVOXZBL-PKNBQFBNSA-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

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, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
Echinococcus granulosus glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 875 aa 30.4 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA   907 aa 863 aa 27.8 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic, AMPA   907 aa 900 aa 40.6 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA   907 aa 799 aa 37.7 %
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 948 aa 30.6 %
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 %
Echinococcus granulosus 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 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA   907 aa 796 aa 40.5 %
Echinococcus multilocularis glutamate receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 868 aa 30.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 886 aa 34.2 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ATP-binding cassette transporter 0.003 0.026 0.0229
Schistosoma mansoni adenosine deaminase-related 0.0089 1 1
Echinococcus granulosus glutamate receptor 2 0.0036 0.1217 0.1189
Schistosoma mansoni glutamate receptor NMDA 0.0036 0.1217 0.1189
Echinococcus granulosus adenosine deaminase 0.0089 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.0089 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.004 0.1867 0.1841
Echinococcus granulosus nmda type glutamate receptor 0.004 0.1867 0.1841
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0031 0.5
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0031 0.5
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0029 0.0031 0.5
Schistosoma mansoni glutamate receptor AMPA 0.003 0.026 0.0229
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0036 0.1217 0.1189
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.003 0.026 0.0229
Loa Loa (eye worm) hypothetical protein 0.006 0.5184 0.5169
Leishmania major adenine aminohydrolase 0.0089 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0089 1 1
Chlamydia trachomatis glutamine binding protein 0.0029 0 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0031 0.5
Echinococcus multilocularis glutamate receptor 2 0.003 0.026 0.0229
Entamoeba histolytica adenosine deaminase, putative 0.0089 1 1
Schistosoma mansoni adenosine deaminase 0.0089 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0031 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.004 0.1867 0.1841
Loa Loa (eye worm) hypothetical protein 0.006 0.5184 0.5169
Trichomonas vaginalis adenosine deaminase, putative 0.0089 1 0.5
Echinococcus multilocularis glutamate receptor 2 0.0036 0.1217 0.1189
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0089 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.5184 0.5169
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0031 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0089 1 0.5
Echinococcus multilocularis adenosine deaminase 0.0089 1 1
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0031 0.5
Schistosoma mansoni glutamate receptor AMPA 0.003 0.026 0.0229
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0089 1 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.003 0.026 0.0229
Schistosoma mansoni glutamate receptor NMDA 0.003 0.026 0.0229
Mycobacterium ulcerans adenosine deaminase 0.0089 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.1217 0.1189
Loa Loa (eye worm) glutamate receptor 2 0.003 0.026 0.0229
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.1217 0.1189
Loa Loa (eye worm) hypothetical protein 0.006 0.5184 0.5169
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0029 0.0031 0.5
Brugia malayi Glutamate receptor 2 precursor 0.003 0.026 0.0229
Loa Loa (eye worm) glutamate receptor 1 0.003 0.026 0.0229
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0036 0.1217 0.1189
Plasmodium falciparum adenosine deaminase 0.0089 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.1217 0.1189
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0029 0 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0089 1 0.5
Trypanosoma brucei AMP deaminase, putative 0.0029 0.0031 0.5
Schistosoma mansoni glutamate receptor kainate 0.003 0.026 0.0229
Trypanosoma cruzi AMP deaminase 2, putative 0.0029 0.0031 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.1217 0.1189
Schistosoma mansoni glutamate receptor kainate 0.003 0.026 0.0229
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.1217 0.1189
Schistosoma mansoni glutamate receptor kainate 0.003 0.026 0.0229
Treponema pallidum adenosine deaminase 0.0089 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0089 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.1217 0.1189
Plasmodium vivax adenosine deaminase, putative 0.0089 1 1
Brugia malayi Glutamate receptor 1 precursor 0.003 0.026 0.0229
Trypanosoma cruzi AMP deaminase, putative 0.0029 0.0031 0.5
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0029 0.0031 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 nM Ability to block kainate-induced 45 [Ca2+] influx through functional assay of Ionotropic glutamate receptor AMPA activity in rat cerebellar granule cells ChEMBL. 11206453
IC50 (functional) > 1000 nM Ability to block kainate-induced 45 [Ca2+] influx through functional assay of Ionotropic glutamate receptor AMPA activity in rat cerebellar granule cells ChEMBL. 11206453

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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