Detailed information for compound 1942333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.464 | Formula: C23H24F3N5O3
  • H donors: 3 H acceptors: 4 LogP: 1.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc2c(c(c1N1CC(C1)NC(C)(C)C)C)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
  • InChi: 1S/C23H24F3N5O3/c1-10-17-12(5-14(24)18(10)30-7-11(8-30)29-23(2,3)4)19(32)13(22(33)34)9-31(17)21-16(26)6-15(25)20(27)28-21/h5-6,9,11,29H,7-8H2,1-4H3,(H2,27,28)(H,33,34)
  • InChiKey: HUDDGSWMGNIYJR-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 Starlite/ChEMBL 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
Trypanosoma brucei DNA topoisomerase ii 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 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
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 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
Mycobacterium ulcerans DNA gyrase subunit B 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
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
Babesia bovis DNA gyrase A subunit, putative 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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 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
Plasmodium knowlesi 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, topoisomerase II, B subunit, GyrB 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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 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
Mycobacterium ulcerans DNA gyrase subunit A 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
Neospora caninum DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium falciparum 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
Treponema pallidum DNA gyrase, subunit A (gyrA) Get druggable targets OG5_129568 All targets in OG5_129568
Neospora caninum hypothetical 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
Trypanosoma brucei gambiense DNA topoisomerase II, 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 vivax DNA gyrase subunit B, putative 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
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
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 berghei 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
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 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
Treponema pallidum DNA gyrase, subunit B (gyrB) 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
Loa Loa (eye worm) hypothetical protein 0.0075 0.0847 0.0434
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0109 0.2115 0.3296
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0215 0.614 1
Onchocerca volvulus 0.0107 0.2041 1
Trypanosoma brucei histone deacetylase 1 0.0075 0.0847 0.2721
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2591 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.3728 0.6072
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0215 0.614 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.614 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0109 0.2115 0.3296
Mycobacterium leprae probable zinc metalloprotease 0.0215 0.614 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0847 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.378 0.3378
Brugia malayi Histone deacetylase 1 0.0075 0.0847 0.0434
Schistosoma mansoni histone deacetylase 0.0075 0.0847 0.1184
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423
Plasmodium falciparum histone deacetylase 1 0.0075 0.0847 0.0255
Leishmania major histone deacetylase, putative 0.0075 0.0847 0.2721
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.2591 1
Echinococcus granulosus endothelin converting enzyme 1 0.0215 0.614 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.2591 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0847 1
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Brugia malayi Peptidase family M13 containing protein 0.0215 0.614 1
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.378 0.2419
Echinococcus multilocularis histone deacetylase 1 0.0075 0.0847 0.0434
Echinococcus granulosus histone deacetylase 1 0.0075 0.0847 0.0434
Loa Loa (eye worm) histone deacetylase 1 0.0075 0.0847 0.0434
Schistosoma mansoni DNA topoisomerase II 0.0069 0.0607 0.0785
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0075 0.0847 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423
Toxoplasma gondii histone deacetylase HDAC3 0.0075 0.0847 0.0255
Loa Loa (eye worm) histone deacetylase 3 0.0075 0.0847 0.0434
Loa Loa (eye worm) hypothetical protein 0.0215 0.614 1
Plasmodium vivax histone deacetylase 1, putative 0.0075 0.0847 0.0255
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.402 0.6168
Toxoplasma gondii peptidase family M13 protein 0.0215 0.614 0.589
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.378 0.3378
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0215 0.614 0.3794
Loa Loa (eye worm) peptidase family M13 containing protein 0.0159 0.402 0.6168
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423
Leishmania major histone deacetylase, putative 0.0075 0.0847 0.2721
Loa Loa (eye worm) hypothetical protein 0.0215 0.614 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.1347 0.0788
Echinococcus granulosus histone deacetylase 3 0.0075 0.0847 0.0434
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.402 0.6168
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0109 0.2115 0.3296
Loa Loa (eye worm) hypothetical protein 0.0159 0.402 0.6168
Schistosoma mansoni histone deacetylase 0.0075 0.0847 0.1184
Loa Loa (eye worm) peptidase family M13 containing protein 0.0159 0.402 0.6168
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.0847 0.2721
Toxoplasma gondii histone deacetylase HDAC2 0.0075 0.0847 0.0255
Giardia lamblia Histone deacetylase 0.0075 0.0847 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423
Trypanosoma cruzi histone deacetylase 1, putative 0.0075 0.0847 0.2721
Loa Loa (eye worm) hypothetical protein 0.0107 0.2041 0.2591
Loa Loa (eye worm) hypothetical protein 0.0159 0.402 0.6168
Echinococcus multilocularis endothelin converting enzyme 1 0.0215 0.614 1
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Brugia malayi histone deacetylase 3 (HD3) 0.0075 0.0847 0.0434
Mycobacterium ulcerans zinc metalloprotease 0.0215 0.614 0.3794
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0109 0.2115 0.3296
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0109 0.2115 0.3296
Trichomonas vaginalis histone deacetylase, putative 0.0075 0.0847 1
Brugia malayi histone deacetylase 1 (HD1) 0.0075 0.0847 0.0434
Entamoeba histolytica histone deacetylase, putative 0.0075 0.0847 1
Echinococcus multilocularis histone deacetylase 3 0.0075 0.0847 0.0434
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.2591 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.4161 0.6423

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.33 mg/L Inhibition of Escherichia coli DNA gyrase preincubated for 5 mins at 37 degC before addition of relaxed pBR322 as substrate by supercoiling assay ChEMBL. 26363871
MIC (functional) = 0.038 mg/L Antibacterial activity against Escherichia coli 177 assessed as growth inhibition at 128 to 0.002 mg/L incubated for 18 hrs at 37 degC by agar dilution method ChEMBL. 26363871

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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