Detailed information for compound 1478773

Basic information

Technical information
  • TDR Targets ID: 1478773
  • Name: 3-methyl-4-oxido-2-thiophen-2-yl-5,6,7,8-tetr ahydroquinoxalin-1-ium 1-oxide
  • MW: 262.327 | Formula: C13H14N2O2S
  • H donors: 0 H acceptors: 2 LogP: 0.65 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][n+]1c(c2cccs2)c(C)[n+](c2c1CCCC2)[O-]
  • InChi: 1S/C13H14N2O2S/c1-9-13(12-7-4-8-18-12)15(17)11-6-3-2-5-10(11)14(9)16/h4,7-8H,2-3,5-6H2,1H3
  • InChiKey: IIMPKJYPPAWWBS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-4-oxido-2-(2-thienyl)-5,6,7,8-tetrahydroquinoxalin-1-ium 1-oxide
  • SMR000035360
  • STOCK3S-53874
  • ZINC01901963
  • MLS000036512

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0155 0.2744 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.8756 1
Entamoeba histolytica hypothetical protein 0.0155 0.2744 1
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0155 0.2744 1
Loa Loa (eye worm) dUTP diphosphatase 0.0155 0.2744 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0155 0.2744 0.5
Schistosoma mansoni thyroid hormone receptor 0.0138 0.2237 0.8154
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0155 0.2744 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0155 0.2744 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0155 0.2744 1
Onchocerca volvulus 0.006 0 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0155 0.2744 1
Echinococcus multilocularis dUTP pyrophosphatase 0.0155 0.2744 0.0993
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8756 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.2237 0.0364
Schistosoma mansoni hypothetical protein 0.0127 0.1943 0.7083
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0155 0.2744 0.5
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0155 0.2744 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3241 0.3643
Schistosoma mansoni thyroid hormone receptor 0.0138 0.2237 0.8154
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.8756 1
Entamoeba histolytica hypothetical protein 0.0155 0.2744 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.3801 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.8756 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0155 0.2744 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.3801 0.5
Brugia malayi dUTP diphosphatase 0.0155 0.2744 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0155 0.2744 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0155 0.2744 1
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0155 0.2744 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0155 0.2744 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.0155 0.2744 0.0993

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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