Detailed information for compound 1826842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 503.576 | Formula: C25H25N7O3S
  • H donors: 3 H acceptors: 7 LogP: 3.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)Nc1sc2c(n1)cc(cc2c1ccccn1)c1cnc(nc1)N1CCC(C1)(C)C(=O)O
  • InChi: 1S/C25H25N7O3S/c1-3-26-23(35)31-24-30-19-11-15(10-17(20(19)36-24)18-6-4-5-8-27-18)16-12-28-22(29-13-16)32-9-7-25(2,14-32)21(33)34/h4-6,8,10-13H,3,7,9,14H2,1-2H3,(H,33,34)(H2,26,30,31,35)
  • InChiKey: HQJKRWSBBBIPJK-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 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
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
Neospora caninum DNA gyrase subunit A, putative 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
Mycobacterium ulcerans DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Chlamydia trachomatis DNA gyrase subunit A 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
Plasmodium yoelii DNA gyrase subunit a-related 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
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein Get druggable targets OG5_129568 All targets in OG5_129568
Theileria parva DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Babesia bovis DNA gyrase A subunit, 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania mexicana mitochondrial DNA topoisomerase II DNA gyrase   644 aa 620 aa 23.4 %
Leishmania braziliensis DNA topoisomerase ii DNA gyrase   644 aa 675 aa 23.0 %
Loa Loa (eye worm) TOPoisomerase family member DNA gyrase   644 aa 668 aa 26.2 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase   644 aa 619 aa 25.7 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase   644 aa 674 aa 23.0 %
Theileria parva DNA topoisomerase II, putative DNA gyrase   644 aa 683 aa 23.9 %
Toxoplasma gondii DNA topoisomerase 2, putative DNA gyrase   644 aa 664 aa 24.1 %
Leishmania major mitochondrial DNA topoisomerase II DNA gyrase   644 aa 624 aa 23.1 %
Schistosoma mansoni DNA topoisomerase II DNA gyrase   644 aa 633 aa 24.3 %
Trypanosoma brucei DNA topoisomerase II beta, putative DNA gyrase   644 aa 570 aa 24.0 %
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein DNA gyrase   644 aa 548 aa 25.7 %
Brugia malayi DNA topoisomerase II, alpha isozyme DNA gyrase   644 aa 659 aa 24.3 %
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative DNA gyrase   644 aa 615 aa 22.6 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase   644 aa 625 aa 25.6 %
Plasmodium berghei DNA gyrase subunit B, putative DNA gyrase   644 aa 662 aa 36.3 %
Plasmodium falciparum DNA topoisomerase 2 DNA gyrase   644 aa 647 aa 23.2 %
Entamoeba histolytica DNA topoisomerase II, putative DNA gyrase   644 aa 544 aa 25.0 %
Leishmania infantum mitochondrial DNA topoisomerase II DNA gyrase   644 aa 624 aa 23.2 %
Onchocerca volvulus DNA gyrase   644 aa 618 aa 26.5 %
Leishmania mexicana DNA topoisomerase ii DNA gyrase   644 aa 668 aa 23.1 %
Onchocerca volvulus Ectoderm-expressed 4 homolog DNA gyrase   644 aa 673 aa 24.1 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase   644 aa 625 aa 25.6 %
Trypanosoma brucei DNA topoisomerase ii DNA gyrase   644 aa 619 aa 25.7 %
Dictyostelium discoideum DNA topoisomerase II DNA gyrase   644 aa 655 aa 23.8 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase   644 aa 674 aa 23.0 %
Chlamydia trachomatis DNA gyrase subunit B DNA gyrase   644 aa 561 aa 55.3 %
Theileria parva DNA gyrase subunit B, putative DNA gyrase   644 aa 638 aa 37.1 %
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) DNA gyrase   644 aa 661 aa 53.0 %
Plasmodium knowlesi DNA gyrase subunit B, putative DNA gyrase   644 aa 517 aa 36.0 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase   644 aa 678 aa 22.7 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase   644 aa 678 aa 22.9 %
Leishmania braziliensis mitochondrial DNA topoisomerase II DNA gyrase   644 aa 622 aa 23.8 %
Echinococcus multilocularis DNA topoisomerase 2 alpha DNA gyrase   644 aa 612 aa 25.8 %
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative DNA gyrase   644 aa 615 aa 22.6 %
Echinococcus granulosus DNA topoisomerase 2 alpha DNA gyrase   644 aa 613 aa 25.9 %
Leishmania infantum DNA topoisomerase ii DNA gyrase   644 aa 666 aa 23.6 %
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) DNA gyrase   644 aa 667 aa 53.1 %
Leishmania major DNA topoisomerase ii DNA gyrase   644 aa 672 aa 23.4 %
Babesia bovis DNA topoisomerase II, putative DNA gyrase   644 aa 587 aa 22.7 %
Mycobacterium ulcerans DNA gyrase subunit B DNA gyrase   644 aa 663 aa 54.0 %
Brugia malayi Probable DNA topoisomerase II DNA gyrase   644 aa 672 aa 25.9 %
Leishmania donovani mitochondrial DNA topoisomerase II DNA gyrase   644 aa 624 aa 23.2 %
Neospora caninum hypothetical protein DNA gyrase   644 aa 693 aa 24.1 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase   644 aa 676 aa 23.4 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase   644 aa 617 aa 24.8 %
Onchocerca volvulus DNA gyrase   644 aa 624 aa 25.8 %
Trypanosoma brucei DNA topoisomerase II alpha, putative DNA gyrase   644 aa 676 aa 23.4 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase   644 aa 666 aa 23.4 %
Leishmania donovani DNA topoisomerase ii DNA gyrase   644 aa 666 aa 23.4 %
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB DNA gyrase   644 aa 561 aa 50.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni DNA topoisomerase II 0.004 0.1852 0.5
Trypanosoma brucei DNA topoisomerase ii 0.004 0.1852 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0065 0.3985 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.004 0.1852 1
Plasmodium falciparum DNA gyrase subunit B 0.0072 0.4547 0.3308
Entamoeba histolytica DNA topoisomerase II, putative 0.004 0.1852 0.5
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0136 1 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0136 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0072 0.4547 0.3308
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.1852 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0136 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.1852 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.004 0.1852 0.1278
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.004 0.1852 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.004 0.1852 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0136 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.004 0.1852 1
Onchocerca volvulus 0.0054 0.3064 1
Brugia malayi Probable DNA topoisomerase II 0.004 0.1852 0.5
Trichomonas vaginalis DNA topoisomerase II, putative 0.004 0.1852 0.5
Giardia lamblia DNA topoisomerase II 0.0036 0.1563 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.004 0.1852 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0136 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.004 0.1852 0.5
Plasmodium vivax DNA gyrase subunit A, putative 0.0136 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 ug ml-1 Inhibition of Staphylococcus aureus DNA gyrase ATPase subunit GyrA2/GyrB2 after 60 mins by malachite green staining assay ChEMBL. 24239017

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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