Detailed information for compound 1366500

Basic information

Technical information
  • TDR Targets ID: 1366500
  • Name: 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxidoquin oxalin-4-ium-2-one
  • MW: 328.319 | Formula: C17H16N2O5
  • H donors: 0 H acceptors: 2 LogP: 1.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)c1[n+]([O-])c2ccccc2n(c1=O)OC
  • InChi: 1S/C17H16N2O5/c1-22-14-9-8-11(10-15(14)23-2)16-17(20)19(24-3)13-7-5-4-6-12(13)18(16)21/h4-10H,1-3H3
  • InChiKey: QWIGMYDERPGDHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxido-quinoxalin-4-ium-2-one
  • 3-(3,4-dimethoxyphenyl)-1-methoxy-4-oxido-2-quinoxalin-4-iumone
  • STOCK2S-71219
  • ZINC00545826

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 muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Muscleblind-like protein 0.018 0.3573 0.3421
Loa Loa (eye worm) hypothetical protein 0.0134 0.2306 0.2087
Loa Loa (eye worm) phosphatidylinositol 3 0.0346 0.8039 0.8125
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0142 0.2524 0.5294
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.02 0.4104 0.9555
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0206 0.4269 0.4155
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0099 0.1386 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0388 0.9177 0.9145
Echinococcus multilocularis muscleblind protein 0.018 0.3573 0.1686
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0164 0.3131 0.6931
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0206 0.4269 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0091 0.1168 0.1637
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0206 0.4269 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.066 0.0354
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0412 0.982 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0388 0.9177 0.9128
Brugia malayi Protein kinase domain containing protein 0.0412 0.982 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.982 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0388 0.9177 0.9145
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0206 0.4269 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0206 0.4269 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0206 0.4269 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0142 0.2524 0.5294
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0412 0.982 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0069 0.0561 0.0426
Loa Loa (eye worm) hypothetical protein 0.018 0.3573 0.3421
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0206 0.4269 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0069 0.0561 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0182 0.3605 0.3455
Loa Loa (eye worm) phosphatidylinositol 3 0.0063 0.0396 0.0076
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0412 0.982 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0134 0.2306 0.2087
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0069 0.0561 0.0249
Echinococcus granulosus muscleblind protein 0.018 0.3573 0.1686
Loa Loa (eye worm) hypothetical protein 0.0412 0.982 1
Loa Loa (eye worm) hypothetical protein 0.018 0.3573 0.3421
Echinococcus multilocularis muscleblind protein 1 0.018 0.3573 0.1686
Entamoeba histolytica hypothetical protein 0.0164 0.3131 0.6931

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
AC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
EC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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