Detailed information for compound 942291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.49 | Formula: C18H17N5O2S2
  • H donors: 1 H acceptors: 3 LogP: 3.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)c1nsc2c1cccc2)Nc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H17N5O2S2/c24-23(25)14-7-5-13(6-8-14)19-18(26)22-11-9-21(10-12-22)17-15-3-1-2-4-16(15)27-20-17/h1-8H,9-12H2,(H,19,26)
  • InChiKey: UPDVYCSAZWBUBM-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
Mycobacterium smegmatis 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 braziliensis mitochondrial DNA topoisomerase II 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 falciparum DNA gyrase subunit B 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
Trypanosoma congolense DNA topoisomerase II, putative 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
Mycobacterium ulcerans 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
Leishmania donovani mitochondrial DNA topoisomerase II 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
Plasmodium vivax DNA gyrase subunit B, putative 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 major 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 knowlesi DNA gyrase subunit B, putative 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 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
Leishmania mexicana mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Neospora caninum hypothetical protein 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
Chlamydia trachomatis 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 gambiense DNA topoisomerase II, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) TOPoisomerase family member DNA gyrase subunit B   675 aa 579 aa 22.5 %
Plasmodium yoelii DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 741 aa 22.9 %
Leishmania mexicana DNA topoisomerase ii DNA gyrase subunit B   675 aa 559 aa 23.8 %
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein DNA gyrase subunit B   675 aa 612 aa 22.9 %
Schistosoma mansoni DNA topoisomerase II DNA gyrase subunit B   675 aa 628 aa 24.2 %
Brugia malayi DNA topoisomerase II, alpha isozyme DNA gyrase subunit B   675 aa 613 aa 22.5 %
Trichomonas vaginalis DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 585 aa 22.4 %
Leishmania major DNA topoisomerase ii DNA gyrase subunit B   675 aa 562 aa 24.2 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   675 aa 596 aa 24.2 %
Brugia malayi Probable DNA topoisomerase II DNA gyrase subunit B   675 aa 582 aa 23.0 %
Leishmania braziliensis DNA topoisomerase ii DNA gyrase subunit B   675 aa 691 aa 23.6 %
Echinococcus granulosus DNA topoisomerase 2 alpha DNA gyrase subunit B   675 aa 570 aa 24.4 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 690 aa 24.5 %
Onchocerca volvulus DNA gyrase subunit B   675 aa 578 aa 22.8 %
Echinococcus multilocularis DNA topoisomerase 2 alpha DNA gyrase subunit B   675 aa 570 aa 24.2 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 692 aa 24.4 %
Trypanosoma brucei DNA topoisomerase II beta, putative DNA gyrase subunit B   675 aa 644 aa 24.2 %
Leishmania infantum DNA topoisomerase ii DNA gyrase subunit B   675 aa 642 aa 24.3 %
Theileria parva DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 611 aa 22.6 %
Trypanosoma cruzi DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 692 aa 24.4 %
Giardia lamblia DNA topoisomerase II DNA gyrase subunit B   675 aa 623 aa 23.1 %
Trypanosoma brucei gambiense DNA topoisomerase II, putative DNA gyrase subunit B   675 aa 644 aa 24.2 %
Onchocerca volvulus Ectoderm-expressed 4 homolog DNA gyrase subunit B   675 aa 657 aa 23.1 %
Candida albicans DNA topoisomerase II similar to S. cerevisiae TOP2 (YNL088W) DNA gyrase subunit B   675 aa 596 aa 24.2 %
Trypanosoma brucei DNA topoisomerase II alpha, putative DNA gyrase subunit B   675 aa 690 aa 24.5 %
Onchocerca volvulus DNA gyrase subunit B   675 aa 622 aa 22.3 %
Dictyostelium discoideum DNA topoisomerase II DNA gyrase subunit B   675 aa 692 aa 24.1 %
Leishmania donovani DNA topoisomerase ii DNA gyrase subunit B   675 aa 562 aa 23.8 %
Toxoplasma gondii DNA topoisomerase 2, putative DNA gyrase subunit B   675 aa 690 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major mitochondrial DNA topoisomerase II 0.0088 0.4309 1
Mycobacterium tuberculosis Transcriptional regulatory protein (probably AraC-family) 0.0172 1 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0053 0.1887 0.5
Mycobacterium ulcerans Ada regulatory protein AlkA 0.0172 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0036 0.0741 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0153 0.8682 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0036 0.0741 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0036 0.0741 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0036 0.0741 0.5
Schistosoma mansoni DNA topoisomerase II 0.0036 0.0741 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0153 0.8682 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0036 0.0741 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0088 0.4309 1
Giardia lamblia DNA topoisomerase II 0.0031 0.0416 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0088 0.4309 1
Mycobacterium ulcerans AraC/XylS family transcriptional regulator 0.0172 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0036 0.0741 0.5
Mycobacterium tuberculosis Virulence-regulating transcriptional regulator VirS (AraC/XylS family) 0.0172 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0088 0.4309 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0036 0.0741 0.5
Brugia malayi Probable DNA topoisomerase II 0.0036 0.0741 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.8682 1
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.8682 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0172 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0036 0.0741 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0172 1 1
Mycobacterium ulcerans transcriptional regulatory protein 0.0172 1 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0172 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0036 0.0741 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0036 0.0741 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.8682 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.4309 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.81 uM Inhibition of purified Mycobacterium smegmatis GyrB at 50 to 100 uM after 100 mins by ATPase assay ChEMBL. 25456076
Inhibition (ADMET) = 27.56 % Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 100 uM after 72 hrs by MTT assay ChEMBL. 25456076
Inhibition (binding) > 60 % Inhibition of purified Mycobacterium smegmatis GyrB ATPase activity at 50 to 100 uM after 100 mins by ATPase assay ChEMBL. 25456076
MIC (functional) = 13.72 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv after 7 days by MABA assay ChEMBL. 25456076

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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