Detailed information for compound 372236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.223 | Formula: C19H13BrN2O2
  • H donors: 1 H acceptors: 3 LogP: 4.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(Br)n(c(c1c1ccc(cc1)c1ccccc1)C(=O)O)C
  • InChi: 1S/C19H13BrN2O2/c1-22-17(19(23)24)16(15(11-21)18(22)20)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,23,24)
  • InChiKey: GBUJJYBSRJRTJJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 4 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, AMPA 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus glutamate receptor 1 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 multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor subunit protein glur 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 4 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 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 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
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
Loa Loa (eye worm) hypothetical protein 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 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

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 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 glutamate receptor, ionotropic, AMPA 4 902 aa 818 aa 33.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0109 0.0322 0.4722
Entamoeba histolytica heat shock protein 90, putative 0.0163 0.0681 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.013 0.0461 0.0461
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0109 0.0322 0.0978
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trichomonas vaginalis heat shock protein, putative 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trypanosoma brucei Heat shock protein 83, putative 0.0163 0.0681 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1564 1 1
Echinococcus granulosus endoplasmin 0.013 0.0461 0.0461
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0068 0.0052 0.0691
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Loa Loa (eye worm) phosphatidylinositol 3 0.0109 0.0322 0.4722
Echinococcus multilocularis heat shock protein 0.0163 0.0681 0.0681
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Toxoplasma gondii Hsp90 domain-containing protein 0.0067 0.0041 0.0527
Trypanosoma brucei heat shock protein 90, putative 0.0163 0.0681 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trypanosoma cruzi heat shock protein 85, putative 0.013 0.0461 0.1408
Schistosoma mansoni fkbp-rapamycin associated protein 0.0061 0.0006 0.0084
Loa Loa (eye worm) glutamate receptor 1 0.0163 0.0679 0.9961
Trichomonas vaginalis heat shock protein, putative 0.013 0.0461 0.6731
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0076 0.0076
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Echinococcus multilocularis glutamate receptor 2 0.0174 0.0755 0.0755
Trypanosoma cruzi heat shock protein 85, putative 0.0163 0.0681 0.2092
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0109 0.0322 0.0841
Schistosoma mansoni heat shock protein 0.0163 0.0681 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Loa Loa (eye worm) endoplasmin 0.0163 0.0681 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.013 0.0461 0.5
Echinococcus granulosus serine protein kinase ATM 0.0061 0.0006 0.0006
Trypanosoma brucei heat shock protein 90, putative 0.0163 0.0681 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0109 0.0322 0.0322
Echinococcus granulosus glutamate receptor subunit protein glur 0.0124 0.0425 0.0425
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0109 0.0322 0.4677
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0061 0.0006 0.0006
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0061 0.0006 0.0084
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.013 0.0461 0.5
Echinococcus granulosus heat shock protein 90 0.0163 0.0681 0.0681
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0109 0.0322 0.4677
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0076 0.0076
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trypanosoma cruzi Heat shock protein 83, putative 0.0163 0.0681 0.2092
Echinococcus granulosus glutamate receptor 4 0.0102 0.0276 0.0276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Loa Loa (eye worm) phosphatidylinositol 3 0.0109 0.0322 0.4722
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Toxoplasma gondii heat shock protein 75, putative 0.0067 0.0041 0.0527
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0109 0.0322 0.0322
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0109 0.0322 0.0841
Trypanosoma brucei heat shock protein 84, putative 0.0067 0.0041 0.0527
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0109 0.0322 0.0841
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0076 0.0076
Schistosoma mansoni endoplasmin 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trypanosoma cruzi heat shock protein 90, putative 0.0096 0.0237 0.0716
Loa Loa (eye worm) hypothetical protein 0.0102 0.0276 0.4047
Giardia lamblia Heat shock protein HSP 90-alpha 0.0163 0.0681 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0109 0.0322 0.0978
Loa Loa (eye worm) heat shock protein 90 0.0163 0.0681 1
Echinococcus granulosus glutamate receptor 2 0.0174 0.0755 0.0755
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0109 0.0322 0.4677
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0109 0.0322 0.0841
Loa Loa (eye worm) hypothetical protein 0.0102 0.0276 0.4047
Toxoplasma gondii heat shock protein HSP90 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.013 0.0461 0.1258
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0174 0.0755 0.0755
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0109 0.0322 0.4677
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0068 0.0052 0.0691
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Echinococcus multilocularis glutamate receptor 2 0.0163 0.0679 0.0679
Echinococcus granulosus heat shock protein 90 0.013 0.0461 0.0461
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0076 0.0076
Giardia lamblia Grp94/Hsp90 0.013 0.0461 0.386
Loa Loa (eye worm) heat shock protein 75 0.0067 0.0041 0.0606
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0109 0.0322 0.4677
Trypanosoma cruzi heat shock protein 90, putative 0.0163 0.0681 0.2092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Echinococcus multilocularis heat shock protein 90 0.013 0.0461 0.0461
Trypanosoma cruzi target of rapamycin kinase 3 0.0109 0.0322 0.0978
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Plasmodium falciparum endoplasmin, putative 0.01 0.0262 0.345
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0067 0.0041 0.5
Plasmodium falciparum heat shock protein 90 0.0163 0.0681 1
Echinococcus granulosus glutamate receptor 1 0.0102 0.0276 0.0276
Echinococcus multilocularis glutamate receptor 2 0.0152 0.0606 0.0606
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0109 0.0322 0.4677
Trypanosoma cruzi hypothetical protein, conserved 0.0547 0.3235 1
Mycobacterium ulcerans heat shock protein 90 0.013 0.0461 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0174 0.0755 0.0755
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis endoplasmin, putative 0.01 0.0262 0.3795
Leishmania major hypothetical protein, conserved 0.0568 0.3375 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0109 0.0322 0.4722
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0072 0.0076 0.0076
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Loa Loa (eye worm) hypothetical protein 0.0102 0.0276 0.4047
Trichomonas vaginalis heat shock protein, putative 0.013 0.0461 0.6731
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Leishmania major phosphatidylinositol 3-kinase, putative 0.0109 0.0322 0.0841
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0067 0.0041 0.0041
Schistosoma mansoni heat shock protein 0.0067 0.0041 0.0606
Toxoplasma gondii target of rapamycin (TOR), putative 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0052 0.0691
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Schistosoma mansoni heat shock protein 0.0163 0.0681 1
Echinococcus multilocularis glutamate receptor 4 0.0102 0.0276 0.0276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Treponema pallidum heat shock protein 90 0.013 0.0461 0.5
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0052 0.0691
Trypanosoma cruzi heat shock protein, putative 0.0067 0.0041 0.011
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Brugia malayi Endoplasmin precursor 0.0163 0.0681 1
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.013 0.0461 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.013 0.0461 0.1408
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0061 0.0006 0.0006
Echinococcus granulosus heat shock protein 0.0163 0.0681 0.0681
Brugia malayi Glutamate receptor 1 precursor 0.0163 0.0679 0.9961
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0072 0.0076 0.0076
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0109 0.0322 0.0322
Trichomonas vaginalis heat shock protein, putative 0.0067 0.0041 0.0527
Echinococcus multilocularis endoplasmin 0.013 0.0461 0.0461
Echinococcus multilocularis serine protein kinase ATM 0.0061 0.0006 0.0006
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0109 0.0322 0.4677
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0067 0.0041 0.0041
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0109 0.0322 0.0978
Brugia malayi heat shock protein 90 0.0163 0.0681 1
Trichomonas vaginalis heat shock protein, putative 0.013 0.0461 0.6731
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0124 0.0425 0.0425
Plasmodium vivax endoplasmin, putative 0.0163 0.0681 1
Plasmodium vivax heat shock protein 86, putative 0.0163 0.0681 1
Trypanosoma cruzi heat shock protein 85, putative 0.0163 0.0681 0.2092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Schistosoma mansoni endoplasmin 0.0163 0.0681 1
Echinococcus multilocularis heat shock protein 90 0.0163 0.0681 0.0681
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0109 0.0322 0.0322
Schistosoma mansoni glutamate receptor NMDA 0.0072 0.0076 0.1122
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Entamoeba histolytica heat shock protein 90, putative 0.0163 0.0681 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0067 0.0041 0.0527
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0109 0.0322 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Trichomonas vaginalis heat shock protein, putative 0.01 0.0262 0.3795
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0006 0.0084
Leishmania major heat shock protein 83-1 0.0163 0.0681 0.192
Toxoplasma gondii heat shock protein 90, putative 0.0163 0.0681 1
Trypanosoma brucei heat shock protein, putative 0.0163 0.0681 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0052 0.0769
Echinococcus granulosus glutamate receptor 2 0.0152 0.0606 0.0606
Trypanosoma cruzi heat shock protein 85, putative 0.0163 0.0681 0.2092
Brugia malayi Glutamate receptor 2 precursor 0.0163 0.0679 0.9961
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0109 0.0322 0.4677
Giardia lamblia Heat shock protein HSP 90-alpha 0.013 0.0461 0.386
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0109 0.0322 0.4677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0322 0.4677
Brugia malayi Hsp90 protein 0.0067 0.0041 0.0527

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 679 nM Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) = 679 nM Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) = 1689 nM Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) = 1689 nM Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) > 3 uM Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) > 3 uM Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) > 3 uM Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827
EC50 (functional) > 3 uM Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay ChEMBL. 16872827

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.