Detailed information for compound 928230

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.424 | Formula: C21H21N5O2
  • H donors: 4 H acceptors: 3 LogP: 3.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Nc1ncc(c(c1)Nc1ccccc1)C(=O)Nc1ccccc1
  • InChi: 1S/C21H21N5O2/c1-2-22-21(28)26-19-13-18(24-15-9-5-3-6-10-15)17(14-23-19)20(27)25-16-11-7-4-8-12-16/h3-14H,2H2,1H3,(H,25,27)(H3,22,23,24,26,28)
  • InChiKey: YSAOQGLUGNNBME-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 knowlesi 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
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
Babesia bovis 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
Babesia bovis DNA gyrase A subunit, putative 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
Leishmania infantum mitochondrial DNA topoisomerase II 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
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
Plasmodium falciparum DNA gyrase subunit B 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
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 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
Chlamydia trachomatis DNA gyrase subunit A 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
Chlamydia trachomatis DNA gyrase subunit B 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
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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 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
Leishmania mexicana mitochondrial DNA topoisomerase II 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
Plasmodium vivax 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
Neospora caninum hypothetical protein 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
Mycobacterium ulcerans DNA gyrase subunit A 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 vivax DNA gyrase subunit A, putative 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 berghei 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
Trypanosoma cruzi mitochondrial 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
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
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0268 0.8119 1
Treponema pallidum lysophosphatidic acid acyltransferase 0.0268 0.8119 0.6977
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.378 0.3378
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0069 0.0607 0.5
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.3728 0.4592
Loa Loa (eye worm) hypothetical protein 0.0257 0.7704 0.9447
Loa Loa (eye worm) hypothetical protein 0.0268 0.8119 1
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0268 0.8119 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 1 1
Schistosoma mansoni transcription factor 0.0257 0.7704 0.9447
Plasmodium falciparum DNA gyrase subunit A 0.0318 1 1
Mycobacterium tuberculosis Possible transmembrane phospholipid biosynthesis bifunctional enzyme PlsC: putative L-3-phosphoserine phosphatase (O-phosphoseri 0.0257 0.7704 0.6309
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0268 0.8119 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2591 0.3024
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0268 0.8119 0.7708
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0268 0.8119 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0607 0.5
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.2591 0.3024
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 1 1
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0268 0.8119 0.6977
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0268 0.8119 0.7998
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0268 0.8119 0.6977
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.378 0.2419
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0268 0.8119 0.6977
Toxoplasma gondii acyltransferase domain-containing protein 0.0268 0.8119 0.7998
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2591 0.3024
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0268 0.8119 1
Giardia lamblia DNA topoisomerase II 0.0064 0.0426 0.5
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 1 1
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0268 0.8119 1
Loa Loa (eye worm) acyltransferase 0.0268 0.8119 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.1347 0.0788
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.378 0.3378
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0268 0.8119 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0069 0.0607 0.5
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0268 0.8119 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0268 0.8119 1
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.2591 0.3024
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0268 0.8119 0.7998
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0268 0.8119 0.6977
Loa Loa (eye worm) hypothetical protein 0.0268 0.8119 1
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0268 0.8119 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0268 0.8119 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0069 0.0607 0.5
Brugia malayi Acyltransferase family protein 0.0268 0.8119 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0069 0.0607 0.5
Echinococcus multilocularis homeobox 0.0257 0.7704 0.9447
Echinococcus granulosus Msx-like 0.0257 0.7704 0.9447
Toxoplasma gondii acyltransferase domain-containing protein 0.0268 0.8119 0.7998

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry ChEMBL. 25137573
MIC (functional) > 64 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 incubated for 24 hrs by broth microdilution method 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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