Detailed information for compound 1663595

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.393 | Formula: C21H17F3N6O3
  • H donors: 3 H acceptors: 6 LogP: 2.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1[nH]c2c(c1)c(c(cn2)c1cncc(c1)C(=O)O)n1nc(cc1C)C(F)(F)F
  • InChi: 1S/C21H17F3N6O3/c1-3-26-19(31)15-6-13-17(30-10(2)4-16(29-30)21(22,23)24)14(9-27-18(13)28-15)11-5-12(20(32)33)8-25-7-11/h4-9H,3H2,1-2H3,(H,26,31)(H,27,28)(H,32,33)
  • InChiKey: CUFNPWIVKPZKPX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus DNA gyrase subunit B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Theileria parva DNA gyrase subunit B, putative 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 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 cruzi mitochondrial DNA topoisomerase II, putative 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
Treponema pallidum DNA gyrase, subunit B (gyrB) 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
Plasmodium berghei DNA gyrase subunit B, 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
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
Trypanosoma brucei gambiense 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
Trypanosoma brucei 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
Leishmania major mitochondrial 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 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
Mycobacterium ulcerans DNA gyrase subunit B 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
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein Get druggable targets OG5_128755 All targets in OG5_128755

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus DNA gyrase subunit B   644 aa 618 aa 26.5 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 666 aa 23.4 %
Leishmania donovani DNA topoisomerase ii DNA gyrase subunit B   644 aa 666 aa 23.4 %
Babesia bovis DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 587 aa 22.7 %
Trypanosoma brucei DNA topoisomerase II beta, putative DNA gyrase subunit B   644 aa 570 aa 24.0 %
Theileria parva DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 683 aa 23.9 %
Onchocerca volvulus DNA gyrase subunit B   644 aa 624 aa 25.8 %
Leishmania braziliensis DNA topoisomerase ii DNA gyrase subunit B   644 aa 675 aa 23.0 %
Leishmania infantum DNA topoisomerase ii DNA gyrase subunit B   644 aa 666 aa 23.6 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 674 aa 23.0 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 678 aa 22.9 %
Entamoeba histolytica DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 544 aa 25.0 %
Plasmodium falciparum DNA topoisomerase 2 DNA gyrase subunit B   644 aa 647 aa 23.2 %
Brugia malayi DNA topoisomerase II, alpha isozyme DNA gyrase subunit B   644 aa 659 aa 24.3 %
Brugia malayi Probable DNA topoisomerase II DNA gyrase subunit B   644 aa 672 aa 25.9 %
Trypanosoma brucei DNA topoisomerase II alpha, putative DNA gyrase subunit B   644 aa 676 aa 23.4 %
Schistosoma mansoni DNA topoisomerase II DNA gyrase subunit B   644 aa 633 aa 24.3 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   644 aa 625 aa 25.6 %
Echinococcus multilocularis DNA topoisomerase 2 alpha DNA gyrase subunit B   644 aa 612 aa 25.8 %
Dictyostelium discoideum DNA topoisomerase II DNA gyrase subunit B   644 aa 655 aa 23.8 %
Echinococcus granulosus DNA topoisomerase 2 alpha DNA gyrase subunit B   644 aa 613 aa 25.9 %
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein DNA gyrase subunit B   644 aa 548 aa 25.7 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 674 aa 23.0 %
Toxoplasma gondii DNA topoisomerase 2, putative DNA gyrase subunit B   644 aa 664 aa 24.1 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 676 aa 23.4 %
Leishmania major DNA topoisomerase ii DNA gyrase subunit B   644 aa 672 aa 23.4 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase subunit B   644 aa 678 aa 22.7 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   644 aa 625 aa 25.6 %
Onchocerca volvulus Ectoderm-expressed 4 homolog DNA gyrase subunit B   644 aa 673 aa 24.1 %
Neospora caninum hypothetical protein DNA gyrase subunit B   644 aa 693 aa 24.1 %
Leishmania mexicana DNA topoisomerase ii DNA gyrase subunit B   644 aa 668 aa 23.1 %
Loa Loa (eye worm) TOPoisomerase family member DNA gyrase subunit B   644 aa 668 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 3 0.0115 0.7035 1
Leishmania major mitochondrial DNA topoisomerase II 0.0088 0.4963 0.7054
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0115 0.7035 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0115 0.7035 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.4963 0.6648
Giardia lamblia Kinase, CMGC MAPK 0.0115 0.7035 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0053 0.2173 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0036 0.0853 0.1213
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0115 0.7035 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0115 0.7035 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0088 0.4963 0.7054
Trichomonas vaginalis CMGC family protein kinase 0.0115 0.7035 1
Brugia malayi MAP kinase sur-1 0.0115 0.7035 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0115 0.7035 1
Echinococcus granulosus mitogen activated protein kinase 0.0115 0.7035 1
Trichomonas vaginalis CMGC family protein kinase 0.0115 0.7035 1
Trichomonas vaginalis CMGC family protein kinase 0.0115 0.7035 1
Trypanosoma brucei DNA topoisomerase ii 0.0088 0.4963 0.7054
Trichomonas vaginalis CMGC family protein kinase 0.0115 0.7035 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0153 1 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0153 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0115 0.7035 1
Plasmodium falciparum DNA gyrase subunit B 0.0153 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0036 0.0853 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0088 0.4963 0.7054
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0115 0.7035 1
Trypanosoma brucei protein kinase, putative 0.0115 0.7035 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0115 0.7035 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0115 0.7035 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0036 0.0853 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0153 1 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0036 0.0853 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0153 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0036 0.0853 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0115 0.7035 1
Echinococcus multilocularis mitogen activated protein kinase 0.0115 0.7035 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0115 0.7035 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.133 uM Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by malachite green reagent assay ChEMBL. 22814212

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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