Detailed information for compound 1361858

Basic information

Technical information
  • TDR Targets ID: 1361858
  • Name: 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylacety l)-1H-quinoxalin-2-one
  • MW: 328.389 | Formula: C16H16N4O2S
  • H donors: 1 H acceptors: 4 LogP: 1.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2NC(=O)C1(C)C)CSc1ncccn1
  • InChi: 1S/C16H16N4O2S/c1-16(2)14(22)19-11-6-3-4-7-12(11)20(16)13(21)10-23-15-17-8-5-9-18-15/h3-9H,10H2,1-2H3,(H,19,22)
  • InChiKey: HZQVJUPKLWPKHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,3-dimethyl-4-[1-oxo-2-(2-pyrimidinylthio)ethyl]-1H-quinoxalin-2-one
  • 3,3-dimethyl-4-[2-(pyrimidin-2-ylthio)acetyl]-1H-quinoxalin-2-one
  • 3,3-dimethyl-4-(2-pyrimidin-2-ylsulfanylethanoyl)-1H-quinoxalin-2-one
  • MLS000807090
  • SMR000376261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.059 0.0415
Leishmania major DNA polymerase eta, putative 0.0054 0.3102 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.059 0.1397
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.1976 0.5519
Giardia lamblia Pyruvate kinase 0.004 0.1976 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Echinococcus granulosus pyruvate kinase 0.004 0.1976 0.6145
Echinococcus multilocularis pyruvate kinase 0.0021 0.0376 0.0662
Chlamydia trachomatis pyruvate kinase 0.004 0.1976 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.059 0.1397
Loa Loa (eye worm) pyruvate kinase 0.004 0.1976 0.1827
Echinococcus multilocularis pyruvate kinase 0.0021 0.0376 0.0662
Schistosoma mansoni pyruvate kinase 0.004 0.1976 0.6145
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.179 0.4775
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1917 0.1767
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.3102 0.2973
Schistosoma mansoni pyruvate kinase 0.004 0.1976 0.6145
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.1976 0.6372
Giardia lamblia DINP protein human, muc B family 0.0023 0.059 0.1341
Leishmania major pyruvate kinase 0.004 0.1976 0.5519
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.3102 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.1976 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1976 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.3412 0.3289
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1976 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.179 0.4775
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Echinococcus multilocularis pyruvate kinase 0.0032 0.1284 0.3772
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.059 0.1904
Schistosoma mansoni hypothetical protein 0.004 0.1917 0.5942
Loa Loa (eye worm) hypothetical protein 0.004 0.1976 0.1827
Echinococcus multilocularis pyruvate kinase 0.004 0.1976 0.6145
Schistosoma mansoni DNA polymerase eta 0.0054 0.3102 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.1976 0.5519
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.059 0.1397
Echinococcus granulosus dna polymerase kappa 0.0023 0.059 0.1397
Echinococcus granulosus dna polymerase eta 0.0054 0.3102 1
Schistosoma mansoni pyruvate kinase 0.0021 0.0376 0.0662
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.179 0.8833
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.059 0.0415
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Echinococcus granulosus pyruvate kinase 0.0021 0.0376 0.0662
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.059 0.1904
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.3412 0.3289
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0981 0.0814
Loa Loa (eye worm) transcription factor SMAD2 0.0139 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.1976 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0981 0.0814
Leishmania major pyruvate kinase 0.004 0.1976 0.5519
Echinococcus multilocularis pyruvate kinase 0.0021 0.0376 0.0662
Trypanosoma brucei unspecified product 0.0023 0.059 0.1904
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.059 0.1397
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.1976 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.3412 0.3289
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.1976 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.1976 0.1827
Trypanosoma brucei pyruvate kinase 1 0.004 0.1976 0.6372
Plasmodium vivax pyruvate kinase, putative 0.004 0.1976 1
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0981 1
Plasmodium falciparum pyruvate kinase 0.004 0.1976 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.1976 0.1827
Echinococcus multilocularis dna polymerase eta 0.0054 0.3102 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.059 0.1904
Echinococcus multilocularis pyruvate kinase 0.004 0.1976 0.6145
Loa Loa (eye worm) hypothetical protein 0.004 0.1917 0.1767
Loa Loa (eye worm) hypothetical protein 0.0058 0.3412 0.3289
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.1976 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.059 0.1397
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.1976 0.1827
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.1976 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.3102 1
Echinococcus granulosus pyruvate kinase 0.004 0.1976 0.6145
Echinococcus granulosus pyruvate kinase 0.0021 0.0376 0.0662
Loa Loa (eye worm) hypothetical protein 0.0054 0.3102 0.2973
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.059 0.1904
Loa Loa (eye worm) pyruvate kinase 0.004 0.1976 0.1827
Echinococcus granulosus pyruvate kinase 0.0021 0.0376 0.0662
Mycobacterium ulcerans pyruvate kinase 0.004 0.1976 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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