Detailed information for compound 1483429

Basic information

Technical information
  • TDR Targets ID: 1483429
  • Name: 3-methyl-4-oxido-2-phenyl-5,6,7,8-tetrahydroq uinoxalin-1-ium 1-oxide
  • MW: 256.3 | Formula: C15H16N2O2
  • H donors: 0 H acceptors: 2 LogP: 0.94 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][n+]1c(c2ccccc2)c(C)[n+](c2c1CCCC2)[O-]
  • InChi: 1S/C15H16N2O2/c1-11-15(12-7-3-2-4-8-12)17(19)14-10-6-5-9-13(14)16(11)18/h2-4,7-8H,5-6,9-10H2,1H3
  • InChiKey: NAGXFYVOWQESIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000769088
  • SMR000433803
  • ZINC02223681
  • STOCK3S-64183
  • 2-Methyl-3-phenyl-5,6,7,8-tetrahydro-quinoxaline 1,4-dioxide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica dipeptidyl-peptidase, putative 0.015 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.015 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0226 0.037
Toxoplasma gondii hypothetical protein 0.2546 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0618 0.1951 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.0566 0.0566
Schistosoma mansoni voltage-gated potassium channel 0.0722 0.2386 0.3898
Echinococcus granulosus geminin 0.0205 0.0226 0.037
Loa Loa (eye worm) hypothetical protein 0.2546 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0774 0.2601 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0774 0.2601 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0192 0.0172 0.0281
Echinococcus granulosus voltage gated potassium channel 0.0192 0.0172 0.0281
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0661 0.2133 0.2133
Echinococcus multilocularis geminin 0.0205 0.0226 0.037
Brugia malayi prolyl oligopeptidase family protein 0.1617 0.6122 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0192 0.0172 0.0281
Schistosoma mansoni voltage-gated potassium channel 0.0722 0.2386 0.3898
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0192 0.0172 0.0281
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1313 0.4851 0.7925
Brugia malayi prolyl oligopeptidase family protein 0.0774 0.2601 0.425
Schistosoma mansoni hypothetical protein 0.0205 0.0226 0.037
Schistosoma mansoni voltage-gated potassium channel 0.0192 0.0172 0.0281
Loa Loa (eye worm) prolyl oligopeptidase 0.1617 0.6122 0.6122
Echinococcus granulosus Dipeptidyl peptidase 9 0.0774 0.2601 0.425
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1313 0.4851 0.7925
Plasmodium falciparum peptidase, putative 0.015 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.015 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0774 0.2601 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.0172 0.0172
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0638 0.2035 0.2035
Entamoeba histolytica prolyl oligopeptidase family protein 0.015 0 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2546 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1617 0.6122 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2546 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1617 0.6122 1
Loa Loa (eye worm) hypothetical protein 0.0488 0.1407 0.1407
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.1313 0.4851 0.7925
Plasmodium vivax hypothetical protein, conserved 0.015 0 0.5
Brugia malayi hypothetical protein 0.0488 0.1407 0.2299
Giardia lamblia Alanyl dipeptidyl peptidase 0.015 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.015 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0774 0.2601 1
Loa Loa (eye worm) hypothetical protein 0.0574 0.1768 0.1768
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.015 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1617 0.6122 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0661 0.2133 0.3484
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0661 0.2133 0.3484
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0774 0.2601 0.425
Giardia lamblia Alanyl dipeptidyl peptidase 0.015 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0192 0.0172 0.0281
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1617 0.6122 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0661 0.2133 0.3484
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0774 0.2601 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.015 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0774 0.2601 0.425
Echinococcus multilocularis voltage gated potassium channel 0.0192 0.0172 0.0281
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0618 0.1951 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 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) 1.8356 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) 7.3078 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) 11.2202 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) 13.1154 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 (functional) 20.7865 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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