Detailed information for compound 927942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.329 | Formula: C12H13N5O2S
  • H donors: 3 H acceptors: 4 LogP: 0.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ccc(cn1)C(=O)Nc1nccs1
  • InChi: 1S/C12H13N5O2S/c1-2-13-11(19)16-9-4-3-8(7-15-9)10(18)17-12-14-5-6-20-12/h3-7H,2H2,1H3,(H,14,17,18)(H2,13,15,16,19)
  • InChiKey: YZTJFBSSKZKNMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli DNA gyrase, subunit B References
Escherichia coli DNA gyrase (type II topoisomerase), subunit A References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein Get druggable targets OG5_128755 All targets in OG5_128755
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium berghei DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania braziliensis mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma congolense DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Treponema pallidum DNA gyrase, subunit B (gyrB) Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium vivax DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium falciparum DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium yoelii DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Babesia bovis DNA gyrase A subunit, putative Get druggable targets OG5_129568 All targets in OG5_129568
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Chlamydia trachomatis DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania mexicana mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium berghei DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium knowlesi DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Neospora caninum hypothetical protein Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma brucei gambiense DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) Get druggable targets OG5_129568 All targets in OG5_129568
Mycobacterium ulcerans DNA gyrase subunit B Get druggable targets OG5_128755 All targets in OG5_128755
Babesia bovis DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Trypanosoma brucei DNA topoisomerase ii Get druggable targets OG5_128755 All targets in OG5_128755
Leishmania donovani mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) Get druggable targets OG5_128755 All targets in OG5_128755
Chlamydia trachomatis DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium vivax DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium knowlesi DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Theileria parva DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium yoelii DNA gyrase subunit a-related Get druggable targets OG5_129568 All targets in OG5_129568
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium falciparum DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Leishmania infantum mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Neospora caninum DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Treponema pallidum DNA gyrase, subunit A (gyrA) Get druggable targets OG5_129568 All targets in OG5_129568
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein Get druggable targets OG5_129568 All targets in OG5_129568
Leishmania major mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Mycobacterium ulcerans DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
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
Schistosoma mansoni NADPH flavin oxidoreductase 0.0476 0.4715 0.4649
Toxoplasma gondii ferredoxin NADP+ oxidoreductase FNR 0.0107 0.0559 0.0967
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Plasmodium vivax flavodoxin domain containing protein 0.0837 0.8789 0.8774
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.1072 0.0961
Leishmania major oxidoreductase-like protein 0.0107 0.0559 0.0559
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.2932 0.8286
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.2932 0.2513
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.1057 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0107 0.0559 0.0559
Toxoplasma gondii NADH-cytochrome b5 reductase 1, putative 0.0107 0.0559 0.0967
Plasmodium vivax oxidoreductase NAD-binding domain containing protein 0.0107 0.0559 0.0441
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0945 1 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0107 0.0559 0.0441
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Loa Loa (eye worm) FAD binding domain-containing protein 0.0583 0.5926 0.5875
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0361 0.3423 0.3423
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0945 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0469 0.4634 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0945 1 1
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0107 0.0559 0.0441
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.0345 0.0491
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0361 0.3423 0.3341
Trypanosoma cruzi reductase, putative 0.0107 0.0559 0.0559
Brugia malayi diaphorase 0.0107 0.0559 0.0441
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0945 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0717 0.0717
Leishmania major nitrate reductase, putative 0.0107 0.0559 0.0559
Entamoeba histolytica type A flavoprotein, putative 0.0361 0.3423 1
Treponema pallidum flavodoxin 0.0361 0.3423 1
Leishmania major p450 reductase, putative 0.0945 1 1
Leishmania major NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.0717 0.0717
Echinococcus granulosus methionine synthase reductase 0.0583 0.5926 0.5875
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0945 1 1
Giardia lamblia Hypothetical protein 0.0837 0.8789 1
Leishmania major cytochrome P450 reductase, putative 0.0837 0.8789 0.8789
Chlamydia trachomatis sulfite reductase 0.0583 0.5926 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Plasmodium falciparum NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0441
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Brugia malayi FAD binding domain containing protein 0.0583 0.5926 0.5875
Echinococcus granulosus cytochrome b5 reductase 4 0.0107 0.0559 0.0441
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0107 0.0559 0.0441
Trypanosoma cruzi nitrate reductase, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.2932 0.2844
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.2932 0.6227
Onchocerca volvulus 0.0107 0.0559 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trichomonas vaginalis sulfite reductase, putative 0.0945 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0469 0.4634 0.4567
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0945 1 1
Plasmodium vivax hypothetical protein, conserved 0.0361 0.3423 0.3341
Leishmania major cytochrome-b5 reductase, putative 0.0107 0.0559 0.0559
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0583 0.5926 0.5875
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0945 1 1
Plasmodium vivax ferredoxin--NADP reductase, putative 0.0107 0.0559 0.0441
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0153 0.1072 0.179
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.1072 0.1089
Loa Loa (eye worm) hypothetical protein 0.0945 1 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0107 0.0559 0.0441
Trypanosoma brucei nitrate reductase, putative 0.0107 0.0559 0.0559
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0107 0.0559 0.0441
Entamoeba histolytica type A flavoprotein, putative 0.0361 0.3423 1
Plasmodium falciparum nitric oxide synthase, putative 0.0945 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0361 0.3423 0.3341
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0945 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0945 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0361 0.3423 0.3423
Leishmania major NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei NADH-dependent fumarate reductase 0.0107 0.0559 0.0559
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0361 0.3423 0.3423
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.2932 0.2844
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Giardia lamblia Flavohemoprotein lateral transfer candidate 0.0107 0.0559 0.0562
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0717 0.0717
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.1072 0.0961
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0361 0.3423 0.3341
Leishmania major hypothetical protein, conserved 0.0361 0.3423 0.3423
Plasmodium falciparum ferredoxin--NADP reductase 0.0107 0.0559 0.0441
Schistosoma mansoni cytochrome P450 reductase 0.0945 1 1
Leishmania major NADH-dependent fumarate reductase-like protein 0.0107 0.0559 0.0559
Echinococcus multilocularis methionine synthase reductase 0.0583 0.5926 0.5875
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.2932 0.4504
Leishmania major NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei NADH-dependent fumarate reductase 0.0107 0.0559 0.0559
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Chlamydia trachomatis Na(+)-translocating NADH-quinone reductase subunit F 0.0107 0.0559 0.0148
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0361 0.3423 0.3341
Entamoeba histolytica type A flavoprotein, putative 0.0361 0.3423 1
Leishmania major cytochrome-b5 reductase, putative 0.0107 0.0559 0.0559
Loa Loa (eye worm) diaphorase 0.0107 0.0559 0.0441
Echinococcus multilocularis cytochrome b5 reductase 4 0.0107 0.0559 0.0441
Toxoplasma gondii flavodoxin domain-containing protein 0.0469 0.4634 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0361 0.3423 0.3423
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei oxidoreductase-protein, putative 0.0107 0.0559 0.0559
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0361 0.3423 0.3341
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.2932 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0945 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0945 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0945 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0361 0.3423 1
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Trypanosoma brucei NADH-cytochrome b5 reductase-like protein 0.0107 0.0559 0.0559
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0945 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0107 0.0559 0.0441
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0945 1 1
Schistosoma mansoni cytochrome B5 0.0107 0.0559 0.0441
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0361 0.3423 0.3341
Mycobacterium ulcerans DNA gyrase subunit B 0.0153 0.1072 0.0543
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0361 0.3423 0.3341
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0107 0.0559 0.0559
Entamoeba histolytica type A flavoprotein, putative 0.0361 0.3423 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0837 0.8789 0.8774
Giardia lamblia Nitric oxide synthase, inducible 0.0837 0.8789 1
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0717 0.0717
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0945 1 1
Brugia malayi flavodoxin family protein 0.0361 0.3423 0.3341
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.2932 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0153 0.1072 0.2161
Trypanosoma cruzi p450 reductase, putative 0.0945 1 1
Trypanosoma cruzi oxidoreductase-protein, putative 0.0107 0.0559 0.0559
Brugia malayi FAD binding domain containing protein 0.0945 1 1
Trypanosoma cruzi p450 reductase, putative 0.0107 0.0559 0.0559
Leishmania major NADH-cytochrome b5 reductase, putative 0.0107 0.0559 0.0559
Leishmania major reductase, putative 0.0107 0.0559 0.0559

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.42 uM Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry ChEMBL. 25137573

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

1 literature reference was collected for this gene.

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