Detailed information for compound 928015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.486 | Formula: C21H28N6O2
  • H donors: 3 H acceptors: 3 LogP: 1.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ncc(c(c1)N1CCN(CC1)C)C(=O)Nc1cccc(c1)C
  • InChi: 1S/C21H28N6O2/c1-4-22-21(29)25-19-13-18(27-10-8-26(3)9-11-27)17(14-23-19)20(28)24-16-7-5-6-15(2)12-16/h5-7,12-14H,4,8-11H2,1-3H3,(H,24,28)(H2,22,23,25,29)
  • InChiKey: HWVTWQJLOAZAOZ-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
Escherichia coli DNA gyrase (type II topoisomerase), subunit A References
Escherichia coli DNA gyrase, subunit B 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
Leishmania mexicana mitochondrial 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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative Get druggable targets OG5_128755 All targets in OG5_128755
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
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 hypothetical protein 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 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
Theileria parva 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
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
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
Treponema pallidum DNA gyrase, subunit A (gyrA) Get druggable targets OG5_129568 All targets in OG5_129568
Leishmania braziliensis mitochondrial DNA topoisomerase II 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 congolense 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
Neospora caninum DNA gyrase subunit A, putative 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
Leishmania major mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 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
Leishmania donovani mitochondrial DNA topoisomerase II Get druggable targets OG5_128755 All targets in OG5_128755
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
Trypanosoma brucei 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
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 yoelii DNA gyrase subunit a-related Get druggable targets OG5_129568 All targets in OG5_129568
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
Theileria parva 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
Plasmodium vivax DNA gyrase subunit B, putative Get druggable targets OG5_128755 All targets in OG5_128755

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
Brugia malayi Carboxylesterase family protein 0.043 0.1514 0.1459
Echinococcus multilocularis neuroligin 0.043 0.1514 0.1459
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.0276 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0276 1
Schistosoma mansoni acetylcholinesterase 0.043 0.1514 0.1459
Giardia lamblia DNA topoisomerase II 0.0064 0.0045 0.5
Onchocerca volvulus 0.043 0.1514 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2545 1 1
Loa Loa (eye worm) hypothetical protein 0.2545 1 1
Brugia malayi hypothetical protein 0.043 0.1514 0.1459
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.043 0.1514 1
Mycobacterium ulcerans carboxylesterase, LipT 0.043 0.1514 1
Echinococcus multilocularis carboxylesterase 5A 0.2545 1 1
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.0402 0.3378
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.0397 1
Loa Loa (eye worm) carboxylesterase 0.043 0.1514 0.1459
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1514 0.1459
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.0402 0.3378
Echinococcus granulosus BC026374 protein S09 family 0.043 0.1514 0.1459
Brugia malayi Carboxylesterase family protein 0.043 0.1514 0.1459
Echinococcus granulosus family S9 non peptidase ue S09 family 0.043 0.1514 0.1459
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.1064 1
Schistosoma mansoni gliotactin 0.043 0.1514 0.1459
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.1064 0.5954
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Echinococcus granulosus acetylcholinesterase 0.2545 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.043 0.1514 0.1459
Echinococcus granulosus carboxylesterase 5A 0.2545 1 1
Loa Loa (eye worm) carboxylesterase 0.043 0.1514 0.1459
Echinococcus multilocularis acetylcholinesterase 0.2545 1 1
Onchocerca volvulus 0.043 0.1514 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.1064 1
Onchocerca volvulus 0.043 0.1514 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.043 0.1514 0.1459
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.1064 0.5954
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1514 0.1459
Loa Loa (eye worm) hypothetical protein 0.2545 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.043 0.1514 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2545 1 1
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.1064 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.043 0.1514 1
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0276 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Trichomonas vaginalis spcc417.12 protein, putative 0.043 0.1514 1
Onchocerca volvulus 0.043 0.1514 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.043 0.1514 1
Schistosoma mansoni BC026374 protein (S09 family) 0.043 0.1514 0.1459
Echinococcus granulosus para nitrobenzyl esterase 0.043 0.1514 0.1459
Brugia malayi Carboxylesterase family protein 0.2545 1 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Echinococcus granulosus acetylcholinesterase 0.2545 1 1
Brugia malayi Carboxylesterase family protein 0.043 0.1514 0.1459
Echinococcus granulosus neuroligin 0.043 0.1514 0.1459
Echinococcus multilocularis para nitrobenzyl esterase 0.043 0.1514 0.1459
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.0402 0.2419
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.043 0.1514 0.1459
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.1064 1
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Loa Loa (eye worm) hypothetical protein 0.043 0.1514 0.1459
Brugia malayi Carboxylesterase family protein 0.043 0.1514 0.1459
Onchocerca volvulus 0.043 0.1514 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.0143 0.0788
Loa Loa (eye worm) carboxylesterase 0.2545 1 1
Echinococcus multilocularis acetylcholinesterase 0.2545 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0276 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0065 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.1064 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.043 0.1514 0.1459
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.1064 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 18 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.

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