Detailed information for compound 1346488

Basic information

Technical information
  • TDR Targets ID: 1346488
  • Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-methoxybenzo ate
  • MW: 315.278 | Formula: C16H13NO6
  • H donors: 0 H acceptors: 4 LogP: 2.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)OCC(=O)c1cccc(c1)[N+](=O)[O-]
  • InChi: 1S/C16H13NO6/c1-22-15-8-3-2-7-13(15)16(19)23-10-14(18)11-5-4-6-12(9-11)17(20)21/h2-9H,10H2,1H3
  • InChiKey: MYODHYJPLHUAKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3-nitrophenyl)-2-oxo-ethyl] 2-methoxybenzoate
  • 2-methoxybenzoic acid [2-(3-nitrophenyl)-2-oxoethyl] ester
  • 2-methoxybenzoic acid [2-keto-2-(3-nitrophenyl)ethyl] ester
  • Oprea1_838138
  • ST060588
  • 2-Methoxy-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
  • BAS 00381939
  • Oprea1_688840
  • MLS000561229
  • SMR000174704

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein 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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4107 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.1735 0.1419
Schistosoma mansoni cpg binding protein 0.0035 0.1735 0.4225
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4107 1
Echinococcus granulosus cpg binding protein 0.0037 0.1847 0.1633
Onchocerca volvulus 0.0035 0.1735 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0214 1
Schistosoma mansoni cpg binding protein 0.0037 0.1847 0.4498
Trichomonas vaginalis helicase, putative 0.0008 0.0214 1
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Echinococcus granulosus muscleblind protein 0.018 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4107 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4107 0.3876
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4107 0.3952
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.005 0.0122
Brugia malayi TAR-binding protein 0.0076 0.4107 0.3881
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0377 0.0123
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4107 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1
Brugia malayi RNA binding protein 0.0076 0.4107 0.3881
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3495 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.1847 0.1633
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1735 0.1412
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0257 0.0625
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4107 0.3876
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.4107 0.3876
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0377 0.0123
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4107 0.3881
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0214 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4107 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Schistosoma mansoni cpg binding protein 0.0037 0.1847 0.4498
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4107 0.3952
Echinococcus multilocularis muscleblind protein 0.018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0214 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3941 0.9595
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0214 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 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) 5.2213 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) = 7.0795 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 (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 100 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

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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