Detailed information for compound 1447846

Basic information

Technical information
  • TDR Targets ID: 1447846
  • Name: 4-methoxy-3-nitro-N-[4-(phenylmethoxy)phenyl] benzamide
  • MW: 378.378 | Formula: C21H18N2O5
  • H donors: 1 H acceptors: 3 LogP: 4.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C21H18N2O5/c1-27-20-12-7-16(13-19(20)23(25)26)21(24)22-17-8-10-18(11-9-17)28-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,24)
  • InChiKey: CEDJNFUPYKHTQW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(benzyloxy)phenyl]-4-methoxy-3-nitro-benzamide
  • MLS000324462
  • N-[4-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
  • SMR000164271
  • ZINC00994119
  • STK100370
  • Oprea1_140454
  • Oprea1_047018
  • AK-968/11493440

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Mus musculus heat shock factor 1 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
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
Brugia malayi HSF-type DNA-binding domain containing protein Get druggable targets OG5_129203 All targets in OG5_129203
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Heat shock factor protein 2 homolog Get druggable targets OG5_129203 All targets in OG5_129203
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hexokinase 0.0251 0.2951 0.2951
Leishmania major hexokinase, putative 0.0251 0.2951 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0033 0.5
Schistosoma mansoni ferritin 0.001 0.0033 0.0033
Onchocerca volvulus 0.0251 0.2951 1
Echinococcus multilocularis hexokinase 0.0251 0.2951 0.2951
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0039 0.0039
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0013 0.0013
Loa Loa (eye worm) hexokinase 0.0251 0.2951 1
Brugia malayi Hexokinase family protein 0.0251 0.2951 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0013 0.0013
Schistosoma mansoni cpg binding protein 0.0037 0.0353 0.0353
Schistosoma mansoni apoferritin-2 0.001 0.0033 0.0033
Schistosoma mansoni ferritin light chain 0.001 0.0033 0.0033
Onchocerca volvulus Heat shock factor protein 2 homolog 0.012 0.1359 0.3928
Trypanosoma cruzi hexokinase, putative 0.0251 0.2951 0.5
Loa Loa (eye worm) hexokinase type II 0.0251 0.2951 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0033 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.0876 0.2875
Brugia malayi HSF-type DNA-binding domain containing protein 0.012 0.1359 0.4536
Echinococcus granulosus hexokinase 0.0251 0.2951 0.2951
Schistosoma mansoni ferritin 0.001 0.0033 0.0033
Brugia malayi Hexokinase family protein 0.0158 0.1817 0.611
Echinococcus multilocularis cpg binding protein 0.0037 0.0353 0.0353
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0033 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0013 0.0013
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0033 0.5
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.1359 0.4605
Plasmodium vivax hexokinase, putative 0.0251 0.2951 0.5
Echinococcus multilocularis hexokinase 0.0251 0.2951 0.2951
Leishmania major hexokinase, putative 0.0251 0.2951 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0329 0.0996
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) hexokinase 0.0158 0.1817 0.6107
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0013 0.0013
Loa Loa (eye worm) hexokinase 0.0251 0.2951 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0039 0.0039
Schistosoma mansoni ferritin 0.001 0.0033 0.0033
Schistosoma mansoni cpg binding protein 0.0035 0.0329 0.0329
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.1359 0.4605
Trypanosoma brucei hexokinase, putative 0.0251 0.2951 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0033 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.08 0.08
Brugia malayi Hexokinase family protein 0.0078 0.085 0.279
Treponema pallidum hexokinase (hxk) 0.0251 0.2951 1
Onchocerca volvulus 0.0251 0.2951 1
Schistosoma mansoni hexokinase 0.0251 0.2951 0.2951
Schistosoma mansoni cpg binding protein 0.0037 0.0353 0.0353
Echinococcus multilocularis expressed protein 0.001 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.008 0.0876 0.2875
Onchocerca volvulus 0.0251 0.2951 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0013 0.0013
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0033 0.5
Brugia malayi hexokinase type II 0.008 0.0876 0.2879
Trichomonas vaginalis ferritin, putative 0.001 0.0033 1
Echinococcus multilocularis hexokinase 0.0251 0.2951 0.2951
Onchocerca volvulus 0.0158 0.1817 0.5677
Echinococcus multilocularis ferritin 0.001 0.0033 0.0033
Entamoeba histolytica hexokinase 2 0.0251 0.2951 1
Entamoeba histolytica hexokinase 1 0.0251 0.2951 1
Brugia malayi hexokinase 0.0251 0.2951 1
Onchocerca volvulus Hexokinase homolog 0.0158 0.1817 0.5677
Schistosoma mansoni ferritin 0.001 0.0033 0.0033
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.1359 0.4605
Loa Loa (eye worm) hypothetical protein 0.0171 0.1984 0.6679
Schistosoma mansoni hypothetical protein 0.0494 0.589 0.589
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.589 0.589
Plasmodium falciparum hexokinase 0.0251 0.2951 0.5
Trypanosoma cruzi hexokinase, putative 0.0251 0.2951 0.5
Schistosoma mansoni ferritin light chain 0.001 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.012 0.1359 0.4533
Echinococcus granulosus ferritin 0.001 0.0033 0.0033
Brugia malayi CXXC zinc finger family protein 0.0035 0.0329 0.1001
Trypanosoma brucei hexokinase 0.0251 0.2951 0.5
Echinococcus granulosus expressed protein 0.001 0.0033 0.0033
Echinococcus multilocularis hexokinase type 2 0.0251 0.2951 0.2951
Echinococcus granulosus cpg binding protein 0.0037 0.0353 0.0353
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.589 0.589
Schistosoma mansoni apoferritin-2 0.001 0.0033 0.0033
Echinococcus granulosus hexokinase 0.0251 0.2951 0.2951
Trypanosoma brucei hexokinase 0.0251 0.2951 0.5
Loa Loa (eye worm) hexokinase 0.0078 0.085 0.2786
Echinococcus granulosus hexokinase type 2 0.0251 0.2951 0.2951
Toxoplasma gondii hexokinase 0.0251 0.2951 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.239 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.0738 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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