Detailed information for compound 1335719

Basic information

Technical information
  • TDR Targets ID: 1335719
  • Name: 4-oxido-1-prop-2-enoxy-3-thiophen-2-ylquinoxa lin-4-ium-2-one
  • MW: 300.332 | Formula: C15H12N2O3S
  • H donors: 0 H acceptors: 2 LogP: 2.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOn1c(=O)c(c2cccs2)[n+](c2c1cccc2)[O-]
  • InChi: 1S/C15H12N2O3S/c1-2-9-20-17-12-7-4-3-6-11(12)16(19)14(15(17)18)13-8-5-10-21-13/h2-8,10H,1,9H2
  • InChiKey: XDKYZDZSGFZXGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-allyloxy-4-oxido-3-(2-thienyl)quinoxalin-4-ium-2-one
  • 1-allyloxy-4-oxido-3-(2-thienyl)-2-quinoxalin-4-iumone
  • 4-oxido-1-prop-2-enoxy-3-thiophen-2-yl-quinoxalin-4-ium-2-one
  • 1-Allyloxy-4-oxy-3-thiophen-2-yl-1H-quinoxalin-2-one
  • BAS 01838378
  • MLS000067567
  • SMR000115886
  • ZINC02269665
  • Oprea1_354333
  • STOCK1S-49014

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii histone lysine methyltransferase SET1 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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Plasmodium falciparum stearoyl-CoA desaturase 0.1409 0.8929 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.1044 0.1128
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Brugia malayi Muscleblind-like protein 0.018 0.112 0.1214
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0041 0.0026
Echinococcus multilocularis muscleblind protein 0.018 0.112 0.2083
Brugia malayi CXXC zinc finger family protein 0.0035 0.0194 0.0172
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0168 0.1044 0.0372
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0168 0.1044 0.0372
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0698 0.1317
Schistosoma mansoni kinase 0.0058 0.0342 0.064
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0168 0.1044 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0168 0.1044 0.0372
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0698 0.0739
Leishmania major fatty acid desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Loa Loa (eye worm) hypothetical protein 0.018 0.112 0.1214
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1409 0.8929 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0168 0.1044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0028 0.0044
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0168 0.1044 0.0372
Trypanosoma cruzi fatty acid desaturase, putative 0.1409 0.8929 0.8849
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0023 0.0331
Echinococcus multilocularis muscleblind protein 1 0.018 0.112 0.2083
Trypanosoma cruzi fatty acid desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Loa Loa (eye worm) hypothetical protein 0.018 0.112 0.1214
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0168 0.1044 0.5
Leishmania major fatty-acid desaturase, putative 0.1577 1 1
Leishmania major delta-6 fatty acid desaturase 0.0168 0.1044 0.0372
Loa Loa (eye worm) acyl-CoA desaturase 0.1409 0.8929 1
Trypanosoma brucei fatty acid desaturase, putative 0.1577 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0698 0.1279
Schistosoma mansoni fatty acid desaturase 0.0168 0.1044 0.1973
Schistosoma mansoni cpg binding protein 0.0037 0.0206 0.0382
Mycobacterium ulcerans hypothetical protein 0.0168 0.1044 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0168 0.1044 0.1938
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0168 0.1044 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0194 0.0359
Onchocerca volvulus 0.1577 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Giardia lamblia Kinase, PLK 0.0114 0.0698 0.5
Onchocerca volvulus 0.1577 1 1
Loa Loa (eye worm) FAT-3 protein 0.0168 0.1044 0.1128
Leishmania major delta-5 fatty acid desaturase 0.0168 0.1044 0.0372
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0194 0.0171
Schistosoma mansoni cpg binding protein 0.0037 0.0206 0.0382
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0168 0.1044 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0168 0.1044 0.1938
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Brugia malayi Fatty acid desaturase family protein 0.0168 0.1044 0.1129
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0023 0.0331
Mycobacterium ulcerans hypothetical protein 0.0168 0.1044 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0332 0.4756
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0441 0.0828
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0041 0.0026
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5271 1
Echinococcus granulosus cpg binding protein 0.0037 0.0206 0.034
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0168 0.1044 0.1938
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Mycobacterium ulcerans electron transfer protein FdxB 0.0168 0.1044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0698 0.074
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0698 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0168 0.1044 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5271 1
Trichomonas vaginalis helicase, putative 0.0008 0.0023 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5271 1
Brugia malayi Delta5 fatty acid desaturase 0.0168 0.1044 0.1129
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0168 0.1044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Leishmania major fatty acid desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0023 0.0331
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0332 0.4756
Brugia malayi acyl-CoA desaturase 0.1409 0.8929 1
Leishmania major delta-12 fatty acid desaturase 0.0168 0.1044 0.0372
Trypanosoma cruzi fatty acid desaturase, putative 0.1577 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0168 0.1044 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0206 0.034
Brugia malayi Fatty acid desaturase family protein 0.0168 0.1044 0.1129
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0698 1
Loa Loa (eye worm) fatty acid desaturase 0.0168 0.1044 0.1128
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0168 0.1044 0.1938
Onchocerca volvulus 0.0168 0.1044 0.0867
Loa Loa (eye worm) fatty acid desaturase 0.0168 0.1044 0.1128
Leishmania major delta-4 fatty acid desaturase 0.0168 0.1044 0.0372
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0698 0.1279
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0168 0.1044 0.0372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0023 0.0331
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0698 0.0515
Trypanosoma cruzi fatty acid desaturase, putative 0.0168 0.1044 0.0372
Echinococcus granulosus Fatty acid desaturase type 1 0.0168 0.1044 0.1938
Trypanosoma cruzi fatty acid desaturase, putative 0.1409 0.8929 0.8849
Echinococcus granulosus muscleblind protein 0.018 0.112 0.2083
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0168 0.1044 0.0372

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8437 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) = 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) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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

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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