Detailed information for compound 77301

Basic information

Technical information
  • TDR Targets ID: 77301
  • Name: 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(pro pan-2-ylamino)methyl]pyridin-2-yl]ethenyl]qui nazolin-4-one
  • MW: 448.92 | Formula: C25H22ClFN4O
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCc1cccc(n1)/C=C/c1nc2ccc(cc2c(=O)n1c1ccccc1Cl)F)C
  • InChi: 1S/C25H22ClFN4O/c1-16(2)28-15-19-7-5-6-18(29-19)11-13-24-30-22-12-10-17(27)14-20(22)25(32)31(24)23-9-4-3-8-21(23)26/h3-14,16,28H,15H2,1-2H3/b13-11+
  • InChiKey: VFCRCXFGVONREG-ACCUITESSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(isopropylamino)methyl]-2-pyridyl]vinyl]quinazolin-4-one
  • 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(isopropylamino)methyl]-2-pyridyl]vinyl]-4-quinazolinone

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
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 multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 33.6 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
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 granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 809 aa 34.1 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA   907 aa 779 aa 33.4 %
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Glutamate receptor ionotropic, AMPA   907 aa 959 aa 30.9 %
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 NMDA receptor 2 Glutamate receptor ionotropic, AMPA   907 aa 789 aa 22.1 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica glycogen phosphorylase, putative 0.0216 0.398 0.8527
Entamoeba histolytica glycogen phosphorylase, putative 0.0093 0.1374 0.2132
Echinococcus granulosus Glycosyl transferase family 35 0.0216 0.398 0.396
Giardia lamblia Thymidine kinase 0.0244 0.4581 0.607
Giardia lamblia Deoxynucleoside kinase 0.0368 0.7219 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.0156 0.0123
Loa Loa (eye worm) glycogen phosphorylase 0.0216 0.398 1
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0336 0.6537 0.6526
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.4581 1
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0052 0.0505 0.5
Echinococcus multilocularis thymidine kinase 0.0498 1 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.0156 0.0123
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.2007 0.1981
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0498 1 1
Schistosoma mansoni glycogen phosphorylase 0.0093 0.1374 0.1345
Entamoeba histolytica glycogen phosphorylase, putative 0.0093 0.1374 0.2132
Schistosoma mansoni hypothetical protein 0.0123 0.2007 0.1981
Echinococcus granulosus nmda type glutamate receptor 0.004 0.0239 0.0206
Trypanosoma brucei thymidine kinase 0.0244 0.4581 1
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.4581 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0029 0 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0216 0.398 0.396
Brugia malayi carbohydrate phosphorylase 0.0216 0.398 1
Schistosoma mansoni thymidine kinase 0.0498 1 1
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.4581 1
Schistosoma mansoni hypothetical protein 0.0166 0.2913 0.289
Schistosoma mansoni glycogen phosphorylase 0.0216 0.398 0.396
Echinococcus multilocularis solute carrier family 28 0.0336 0.6537 0.6526
Trichomonas vaginalis glycogen phosphorylase, putative 0.0216 0.398 0.8527
Echinococcus granulosus glycogen phosphorylase 0.0216 0.398 0.396
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0093 0.1374 1
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0052 0.0505 0.5
Mycobacterium ulcerans cytidine deaminase 0.0052 0.0505 0.3674
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.2217 0.2192
Giardia lamblia Glycogen phosphorylase 0.0216 0.398 0.5176
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0219 0.4051 0.4031
Echinococcus multilocularis geminin 0.0166 0.2913 0.289
Entamoeba histolytica thymidine kinase, putative 0.0244 0.4581 1
Leishmania major thymidine kinase, putative 0.0244 0.4581 1
Echinococcus multilocularis glycogen phosphorylase 0.0216 0.398 0.396
Brugia malayi cytidine deaminase, identical 0.0052 0.0505 0.1195
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0036 0.0156 0.0123
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0052 0.0505 0.3674
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.0156 0.0123
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0036 0.0156 0.0123
Schistosoma mansoni glutamate receptor NMDA 0.0036 0.0156 0.0123
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0336 0.6537 0.6526
Echinococcus multilocularis transfer RNA-Ile 0.0498 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0036 0.0156 0.0123
Schistosoma mansoni thyroid hormone receptor 0.0133 0.2217 0.2192
Echinococcus granulosus glutamate receptor 2 0.0036 0.0156 0.0123
Echinococcus multilocularis glutamate receptor 2 0.0036 0.0156 0.0123
Echinococcus granulosus geminin 0.0166 0.2913 0.289
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.004 0.0239 0.0206
Trichomonas vaginalis glycogen phosphorylase, putative 0.0216 0.398 0.8527
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0336 0.6537 0.6526
Echinococcus multilocularis thymidine kinase 0.0498 1 1
Schistosoma mansoni thyroid hormone receptor 0.0133 0.2217 0.2192
Entamoeba histolytica glycogen phosphorylase, putative 0.0216 0.398 0.8527
Echinococcus granulosus solute carrier family 28 0.0336 0.6537 0.6526
Chlamydia trachomatis glycogen phosphorylase 0.0216 0.398 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0093 0.1374 0.2132
Echinococcus multilocularis nmda type glutamate receptor 0.004 0.0239 0.0206
Echinococcus multilocularis cytidine deaminase 0.0052 0.0505 0.0473
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.0156 0.0123
Onchocerca volvulus Glycogen phosphorylase homolog 0.0216 0.398 1
Schistosoma mansoni glycogen phosphorylase 0.0216 0.398 0.396
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0036 0.0156 0.0123
Trichomonas vaginalis thymidine kinase, putative 0.0244 0.4581 1
Schistosoma mansoni hypothetical protein 0.0051 0.0464 0.0432
Schistosoma mansoni hypothetical protein 0.0166 0.2913 0.289
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.2007 0.1981
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0029 0 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0216 0.398 0.396
Echinococcus granulosus thymidine kinase 0.0498 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0093 0.1374 1
Trypanosoma cruzi thymidine kinase, putative 0.0244 0.4581 1
Echinococcus granulosus cytidine deaminase 0.0052 0.0505 0.0473
Echinococcus granulosus glycogen phosphorylase 0.0216 0.398 0.396

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 59 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) = 59 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

Bibliographic References

1 literature reference was collected for this gene.

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