Detailed information for compound 1366841

Basic information

Technical information
  • TDR Targets ID: 1366841
  • Name: N-[(4-fluorophenyl)methyl]-N-methyl-3-(phenyl methoxy)benzamide
  • MW: 349.398 | Formula: C22H20FNO2
  • H donors: 0 H acceptors: 1 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN(C(=O)c1cccc(c1)OCc1ccccc1)C
  • InChi: 1S/C22H20FNO2/c1-24(15-17-10-12-20(23)13-11-17)22(25)19-8-5-9-21(14-19)26-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3
  • InChiKey: URIJDJJBECYGSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(benzyloxy)-N-(4-fluorobenzyl)-N-methyl-benzamide
  • ZINC06940368
  • T5396233

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.4842
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.1704
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.4856
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.1681
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8052 1
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.372
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.1681
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8052 1
Schistosoma mansoni hypothetical protein 0.0041 0.5275 0.5275
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8052 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.1704
Loa Loa (eye worm) hypothetical protein 0.006 0.8052 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5275 0.616
Loa Loa (eye worm) hypothetical protein 0.0041 0.5275 0.615
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus granulosus cpg binding protein 0.0037 0.4619 1
Onchocerca volvulus 0.0035 0.4331 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.52 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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