Detailed information for compound 276943

Basic information

Technical information
  • TDR Targets ID: 276943
  • Name: N'-[(2-methoxyphenyl)methyl]-4-(trifluorometh oxy)benzenecarboximidamide
  • MW: 324.298 | Formula: C16H15F3N2O2
  • H donors: 1 H acceptors: 0 LogP: 3.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C/N=C(/c1ccc(cc1)OC(F)(F)F)\N
  • InChi: 1S/C16H15F3N2O2/c1-22-14-5-3-2-4-12(14)10-21-15(20)11-6-8-13(9-7-11)23-16(17,18)19/h2-9H,10H2,1H3,(H2,20,21)
  • InChiKey: BOWYULWXOYQNDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-[(2-methoxyphenyl)methyl]-4-(trifluoromethoxy)benzamidine
  • N'-o-anisyl-4-(trifluoromethoxy)benzamidine
  • N'-(2-methoxybenzyl)-4-(trifluoromethoxy)benzamidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hydrolase 0.0437 0.3102 0.5
Brugia malayi Matrixin family protein 0.0359 0.2501 0.3766
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0113 0.0617 0.0617
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0167 0.1025 0.1025
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0042 0.0071 0.0071
Loa Loa (eye worm) matrixin family protein 0.0795 0.5859 0.8821
Echinococcus multilocularis glutamate receptor 2 0.0042 0.0071 0.0071
Onchocerca volvulus Matrilysin homolog 0.0866 0.6401 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0167 0.1025 0.0972
Brugia malayi Matrixin family protein 0.0897 0.6642 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0042 0.0071 0.0011
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1334 1 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0085 0.0401 0.0344
Brugia malayi Hemopexin family protein 0.0468 0.3343 0.5033
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0113 0.0617 0.0561
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0042 0.0071 0.0071
Brugia malayi Matrixin family protein 0.0359 0.2501 0.3766
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0437 0.3102 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0045 0.0094 0.0281
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0042 0.0071 0.0011
Echinococcus granulosus Tolloid protein 1 0.0045 0.0094 0.0035
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0437 0.3102 0.4671
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0085 0.0401 0.0604
Brugia malayi Matrixin family protein 0.0359 0.2501 0.3766
Schistosoma mansoni hypothetical protein 0.0468 0.3343 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0085 0.0401 0.1199
Schistosoma mansoni glutamate receptor NMDA 0.0042 0.0071 0.0211
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0085 0.0401 0.0401
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0123 0.0687 0.2055
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0042 0.0071 0.0071
Schistosoma mansoni glutamate receptor NMDA 0.0167 0.1025 0.3067
Loa Loa (eye worm) hypothetical protein 0.0429 0.3044 0.4582
Loa Loa (eye worm) hypothetical protein 0.038 0.2665 0.4012
Brugia malayi Matrixin family protein 0.0359 0.2501 0.3766
Echinococcus multilocularis nmda type glutamate receptor 0.0041 0.0059 0.0059
Echinococcus multilocularis adam 17 protease 0.0181 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0359 0.2501 0.3766
Echinococcus granulosus adam 17 protease 0.0199 0.1273 0.1221
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0181 0.1134 0.3393
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0042 0.0071 0.0011
Loa Loa (eye worm) hypothetical protein 0.0044 0.008 0.012
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0042 0.0071 0.0011
Echinococcus multilocularis Tolloid protein 1 0.0045 0.0094 0.0094
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0429 0.3044 0.9103
Onchocerca volvulus Matrix metalloproteinase homolog 0.0795 0.5859 0.861
Echinococcus granulosus glutamate receptor 2 0.0042 0.0071 0.0011
Loa Loa (eye worm) matrixin family protein 0.0897 0.6642 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0437 0.3102 0.5
Loa Loa (eye worm) hypothetical protein 0.0359 0.2501 0.3766
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0045 0.0094 0.0141
Loa Loa (eye worm) hypothetical protein 0.0437 0.3102 0.4671
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0042 0.0071 0.0071
Onchocerca volvulus 0.0468 0.3343 0.2159
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0041 0.0059 0.0059
Loa Loa (eye worm) matrix metalloproteinase 0.0359 0.2501 0.3766

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 nM Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay ChEMBL. 12639561
IC50 (binding) = 4.1 nM Inhibition of the response to NMDA glutamate/glycine receptor NR2B subtype was determined using FLIPR assay ChEMBL. 12639561
Ki (binding) = 2.09 nM Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry ChEMBL. 24412068
Ki (binding) = 5.7 nM Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells ChEMBL. 12639561
Ki (binding) = 5.7 nM Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells ChEMBL. 12639561

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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