Detailed information for compound 927180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.438 | Formula: C21H22N6O2
  • H donors: 4 H acceptors: 4 LogP: 2.35 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ncc(c(c1)Nc1ccccc1)C(=O)NCc1cccnc1
  • InChi: 1S/C21H22N6O2/c1-2-23-21(29)27-19-11-18(26-16-8-4-3-5-9-16)17(14-24-19)20(28)25-13-15-7-6-10-22-12-15/h3-12,14H,2,13H2,1H3,(H,25,28)(H3,23,24,26,27,29)
  • InChiKey: CMJWAWCQWNYYPT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Mycobacterium ulcerans DNA gyrase subunit A 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
Treponema pallidum DNA gyrase, subunit A (gyrA) 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
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 yoelii DNA gyrase subunit a-related 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
Leishmania infantum mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium falciparum DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium vivax DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755
Plasmodium knowlesi DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Trypanosoma brucei DNA topoisomerase ii 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
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 donovani mitochondrial DNA topoisomerase II 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
Mycobacterium ulcerans DNA gyrase subunit B 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
Neospora caninum hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 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
Leishmania mexicana 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 berghei DNA gyrase subunit A, putative 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
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
Plasmodium vivax DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium yoelii DNA topoisomerase II, putative 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
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing 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
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
Plasmodium berghei DNA gyrase subunit B, 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 braziliensis mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Theileria parva DNA gyrase subunit A, putative 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
Loa Loa (eye worm) hypothetical protein 0.0042 0.0321 0.0889
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.1248 0.5
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0434 0.0969
Loa Loa (eye worm) heterochromatin protein 1 0.0076 0.1488 0.4113
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.3097 1
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.3097 1
Echinococcus multilocularis chromobox protein 1 0.0076 0.1488 0.0593
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 1 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.2191 0.6057
Echinococcus granulosus carboxylesterase 5A 0.0136 0.3617 0.5862
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.4204 0.3378
Schistosoma mansoni eyes absent homolog 0.0096 0.2191 0.2332
Schistosoma mansoni chromobox protein 0.0076 0.1488 0.0593
Brugia malayi Carboxylesterase family protein 0.0136 0.3617 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.3617 1
Brugia malayi Carboxylesterase family protein 0.0136 0.3617 1
Brugia malayi Probable DNA topoisomerase II 0.0069 0.1248 0.2812
Echinococcus multilocularis chromobox protein 1 0.0076 0.1488 0.0593
Plasmodium falciparum DNA gyrase subunit A 0.0318 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0434 0.348
Giardia lamblia DNA topoisomerase II 0.0064 0.108 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.1938 0.0788
Echinococcus multilocularis geminin 0.0184 0.5289 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0069 0.1248 0.3451
Echinococcus granulosus acetylcholinesterase 0.0136 0.3617 0.5862
Schistosoma mansoni chromobox protein 0.0076 0.1488 0.0593
Loa Loa (eye worm) carboxylesterase 0.0136 0.3617 1
Echinococcus granulosus chromobox protein 1 0.0076 0.1488 0.0593
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0069 0.1248 0.2812
Echinococcus granulosus acetylcholinesterase 0.0136 0.3617 0.5862
Brugia malayi hypothetical protein 0.0096 0.2191 0.5672
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.4204 0.3378
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.4204 0.2419
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 1 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0434 0.0969
Loa Loa (eye worm) hypothetical protein 0.0096 0.2191 0.6057
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0069 0.1248 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0069 0.1248 0.7946
Schistosoma mansoni hypothetical protein 0.0184 0.5289 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0069 0.1248 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 1 1
Brugia malayi Heterochromatin protein 1 0.0076 0.1488 0.3539
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 1 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0069 0.1248 1
Echinococcus multilocularis carboxylesterase 5A 0.0136 0.3617 0.5862
Echinococcus granulosus chromobox protein 1 0.0076 0.1488 0.0593
Loa Loa (eye worm) hypothetical protein 0.0136 0.3617 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.3617 0.5862
Trichomonas vaginalis chromobox protein, putative 0.0076 0.1488 1
Echinococcus multilocularis acetylcholinesterase 0.0136 0.3617 0.5862
Echinococcus granulosus geminin 0.0184 0.5289 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0136 0.3617 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 1 1
Echinococcus multilocularis acetylcholinesterase 0.0136 0.3617 0.5862
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0321 0.2575
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.3097 1
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.3097 1
Trichomonas vaginalis chromobox protein, putative 0.0076 0.1488 1
Schistosoma mansoni hypothetical protein 0.0184 0.5289 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0069 0.1248 0.2812
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.4156 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.