Detailed information for compound 1085177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.421 | Formula: C21H19N7O3
  • H donors: 2 H acceptors: 6 LogP: 2.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1cn2c(n1)cc(cc2c1nccc(n1)C(=O)OC)c1cccnc1
  • InChi: 1S/C21H19N7O3/c1-3-23-21(30)27-17-12-28-16(19-24-8-6-15(25-19)20(29)31-2)9-14(10-18(28)26-17)13-5-4-7-22-11-13/h4-12H,3H2,1-2H3,(H2,23,27,30)
  • InChiKey: LPYHBQXASYFYSZ-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
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) DNA gyrase subunit B Starlite/ChEMBL References
Streptococcus pneumoniae ParE Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 brucei gambiense DNA topoisomerase II, putative 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
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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, 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
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
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
Mycobacterium ulcerans 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei DNA topoisomerase II alpha, putative DNA gyrase subunit B   648 aa 547 aa 22.9 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 676 aa 24.6 %
Onchocerca volvulus DNA gyrase subunit B   648 aa 668 aa 24.0 %
Babesia bovis DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 685 aa 23.9 %
Toxoplasma gondii DNA topoisomerase 2, putative DNA gyrase subunit B   648 aa 666 aa 24.5 %
Theileria parva DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 678 aa 22.9 %
Leishmania braziliensis DNA topoisomerase ii DNA gyrase subunit B   648 aa 662 aa 24.2 %
Neospora caninum hypothetical protein DNA gyrase subunit B   648 aa 672 aa 24.7 %
Brugia malayi Probable DNA topoisomerase II DNA gyrase subunit B   648 aa 666 aa 23.6 %
Onchocerca volvulus DNA gyrase subunit B   648 aa 669 aa 24.7 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 548 aa 23.7 %
Trichomonas vaginalis DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 592 aa 23.8 %
Leishmania major DNA topoisomerase ii DNA gyrase subunit B   648 aa 658 aa 24.3 %
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein DNA gyrase subunit B   648 aa 534 aa 27.0 %
Schistosoma mansoni DNA topoisomerase II DNA gyrase subunit B   648 aa 669 aa 24.4 %
Onchocerca volvulus Ectoderm-expressed 4 homolog DNA gyrase subunit B   648 aa 584 aa 25.9 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   648 aa 634 aa 26.3 %
Leishmania mexicana DNA topoisomerase ii DNA gyrase subunit B   648 aa 657 aa 23.9 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 660 aa 22.9 %
Leishmania donovani DNA topoisomerase ii DNA gyrase subunit B   648 aa 657 aa 24.4 %
Giardia lamblia DNA topoisomerase II DNA gyrase subunit B   648 aa 679 aa 24.2 %
Leishmania infantum DNA topoisomerase ii DNA gyrase subunit B   648 aa 657 aa 24.4 %
Loa Loa (eye worm) TOPoisomerase family member DNA gyrase subunit B   648 aa 675 aa 24.4 %
Brugia malayi DNA topoisomerase II, alpha isozyme DNA gyrase subunit B   648 aa 659 aa 24.3 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 676 aa 24.6 %
Entamoeba histolytica DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 666 aa 25.5 %
Echinococcus granulosus DNA topoisomerase 2 alpha DNA gyrase subunit B   648 aa 635 aa 24.3 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   648 aa 634 aa 26.3 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 668 aa 23.2 %
Trypanosoma brucei DNA topoisomerase II beta, putative DNA gyrase subunit B   648 aa 668 aa 23.1 %
Echinococcus multilocularis DNA topoisomerase 2 alpha DNA gyrase subunit B   648 aa 635 aa 24.3 %
Dictyostelium discoideum DNA topoisomerase II DNA gyrase subunit B   648 aa 645 aa 24.5 %
Trypanosoma congolense DNA topoisomerase II, putative DNA gyrase subunit B   648 aa 548 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0306 1 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0306 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0391 0.224
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0423 0.2421
Trichomonas vaginalis set domain proteins, putative 0.0269 0.8695 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0306 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0423 0.2421
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0177 0.5455 1
Trypanosoma brucei DNA topoisomerase ii 0.0177 0.5455 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.7546 1
Plasmodium vivax SET domain protein, putative 0.0034 0.0423 0.0423
Brugia malayi Probable DNA topoisomerase II 0.0071 0.1747 0.2315
Loa Loa (eye worm) hypothetical protein 0.0048 0.0937 0.1241
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0391 0.224
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0177 0.5455 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0039 0.0616 0.0817
Plasmodium falciparum DNA gyrase subunit B 0.0306 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0977 0.1295
Loa Loa (eye worm) glutamate receptor 0.0039 0.0616 0.0817
Trichomonas vaginalis DNA topoisomerase II, putative 0.0071 0.1747 0.2009
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0379 0.217
Trypanosoma cruzi DNA topoisomerase II, putative 0.005 0.0977 0.1791
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.0486 0.0644
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0071 0.1747 1
Chlamydia trachomatis DNA gyrase subunit B 0.02 0.6292 0.6292
Entamoeba histolytica DNA topoisomerase II, putative 0.0071 0.1747 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.005 0.0977 0.1791
Mycobacterium ulcerans DNA gyrase subunit B 0.0306 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0423 0.0775
Brugia malayi Pre-SET motif family protein 0.0034 0.0423 0.056
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0071 0.1747 0.2009
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0071 0.1747 0.2009
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0048 0.0937 0.5362
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.0806 0.4616
Plasmodium falciparum DNA topoisomerase 2 0.0071 0.1747 0.1747
Plasmodium vivax DNA gyrase subunit B, putative 0.0306 1 1
Leishmania major DNA topoisomerase ii 0.005 0.0977 0.1791
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0423 0.2421
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0071 0.1747 0.2009
Loa Loa (eye worm) hypothetical protein 0.005 0.0977 0.1295
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.005 0.0977 0.1791
Loa Loa (eye worm) TOPoisomerase family member 0.0071 0.1747 0.2315
Onchocerca volvulus 0.0034 0.0423 0.0486
Plasmodium vivax DNA topoisomerase II, putative 0.0071 0.1747 0.1747
Brugia malayi Pre-SET motif family protein 0.0236 0.7546 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0071 0.1747 0.2315
Echinococcus granulosus metabotropic glutamate receptor 5 0.0048 0.0937 0.5362
Loa Loa (eye worm) hypothetical protein 0.0034 0.0423 0.056
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0071 0.1747 1
Schistosoma mansoni DNA topoisomerase II 0.0071 0.1747 1
Onchocerca volvulus 0.0269 0.8695 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0105 0.2938 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0423 0.2421
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0071 0.1747 0.2315
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0423 0.2421
Leishmania major mitochondrial DNA topoisomerase II 0.0177 0.5455 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0071 0.1747 0.3202
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0177 0.5455 1
Giardia lamblia DNA topoisomerase II 0.0062 0.1409 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0423 0.2421
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0423 0.2421
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0391 0.224
Trypanosoma cruzi DNA topoisomerase II, putative 0.005 0.0977 0.1791

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.052 uM Inhibition of Streptococcus pneumoniae SP-3 gyrB by enzyme coupled phosphate assay ChEMBL. 19683922
IC50 (binding) = 0.911 uM Inhibition of Streptococcus pneumoniae SP-3 parE after 30 mins ChEMBL. 19683922

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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