Detailed information for compound 1887462

Basic information

Technical information
  • TDR Targets ID: 1887462
  • Name: [4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene ]methyl]phenyl] 4-methoxybenzoate
  • MW: 433.413 | Formula: C23H19N3O6
  • H donors: 1 H acceptors: 4 LogP: 3.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1)/C=N/NC(=O)Cc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C23H19N3O6/c1-31-20-12-6-18(7-13-20)23(28)32-21-10-4-17(5-11-21)15-24-25-22(27)14-16-2-8-19(9-3-16)26(29)30/h2-13,15H,14H2,1H3,(H,25,27)/b24-15+
  • InChiKey: JDDUSBJGJDPWHD-BUVRLJJBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[(E)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
  • [4-[[[2-(4-nitrophenyl)acetyl]hydrazono]methyl]phenyl] 4-methoxybenzoate
  • [4-[(E)-[[2-(4-nitrophenyl)acetyl]hydrazono]methyl]phenyl] 4-methoxybenzoate
  • 4-methoxybenzoic acid [4-[[[2-(4-nitrophenyl)-1-oxoethyl]hydrazono]methyl]phenyl] ester
  • 4-methoxybenzoic acid [4-[(E)-[[2-(4-nitrophenyl)-1-oxoethyl]hydrazono]methyl]phenyl] ester
  • 4-methoxybenzoic acid [4-[[[2-(4-nitrophenyl)acetyl]hydrazono]methyl]phenyl] ester
  • 4-methoxybenzoic acid [4-[(E)-[[2-(4-nitrophenyl)acetyl]hydrazono]methyl]phenyl] ester
  • [4-[[2-(4-nitrophenyl)ethanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
  • [4-[(E)-[2-(4-nitrophenyl)ethanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
  • SMR000176633
  • BAS 01189428
  • 4-Methoxy-benzoic acid 4-{[2-(4-nitro-phenyl)-acetyl]-hydrazonomethyl}-phenyl ester
  • MLS000567444

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 granulosus Transcription factor JmjC domain containing protein 0.0115 0.1029 1
Brugia malayi jmjC domain containing protein 0.0115 0.1029 0.1029
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.002 0.029
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0438 0.0438
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0109 0.0878
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.006 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.006 0.0264 0.0264
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0032 0.0114
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.002 0.002
Entamoeba histolytica hypothetical protein 0.0043 0.0032 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.07 1
Entamoeba histolytica hypothetical protein 0.0043 0.0032 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1029 1
Brugia malayi hypothetical protein 0.0043 0.0032 0.0032
Brugia malayi jmjC domain containing protein 0.0043 0.002 0.002
Entamoeba histolytica hypothetical protein 0.0043 0.0032 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0032 0.0455
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0264 0.0264
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0109 0.0878
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0264 0.0264
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.002 0.029
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0032 0.0455
Entamoeba histolytica hypothetical protein 0.0043 0.0032 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0032 0.0114
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0762 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 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) 16.3601 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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