Detailed information for compound 948102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.414 | Formula: C21H21FN4O5
  • H donors: 2 H acceptors: 4 LogP: 1.57 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)C2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2C1CC1
  • InChi: 1S/C21H21FN4O5/c1-8-7-26-15-11(5-12-14(10-3-4-10)25-31-16(12)13(15)22)6-21(17(26)9(2)30-8)18(27)23-20(29)24-19(21)28/h5,8-10,17H,3-4,6-7H2,1-2H3,(H2,23,24,27,28,29)
  • InChiKey: QKEHSEZUBTWJJC-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, subunit B References
Escherichia coli DNA gyrase (type II topoisomerase), subunit A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 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
Leishmania braziliensis mitochondrial DNA topoisomerase II 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 falciparum DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 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
Plasmodium knowlesi DNA gyrase subunit A, 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
Chlamydia trachomatis DNA gyrase subunit A 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
Mycobacterium ulcerans DNA gyrase subunit B 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
Neospora caninum DNA gyrase subunit A, putative 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 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
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
Chlamydia trachomatis DNA gyrase subunit B 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
Theileria parva DNA gyrase subunit B, putative 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 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 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
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
Plasmodium vivax DNA gyrase subunit A, putative Get druggable targets OG5_129568 All targets in OG5_129568
Plasmodium knowlesi DNA gyrase subunit B, putative 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
Trypanosoma brucei gambiense 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
Wolbachia endosymbiont of Brugia malayi 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
Trypanosoma congolense DNA topoisomerase II, putative 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
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

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
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0464 0.0431
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0464 0.0431
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.1792 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.1792 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.1792 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1185 0.765 1
Loa Loa (eye worm) hypothetical protein 0.0783 0.4937 0.4882
Giardia lamblia DNA topoisomerase II 0.0064 0.0076 0.5
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.0668 1
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.0464 0.0431
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.0677 0.3378
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.1792 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.1792 1
Leishmania major C-8 sterol isomerase-like protein 0.1533 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.1185 0.765 1
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.0677 0.2419
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0464 0.0431
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.0677 0.3378
Trichomonas vaginalis DNA topoisomerase II, putative 0.0069 0.0109 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.1185 0.765 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0109 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.1792 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1533 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1185 0.765 0.7624
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.1792 1
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.1792 1
Echinococcus granulosus vesicular acetylcholine transporter 0.1185 0.765 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1533 1 1
Loa Loa (eye worm) hypothetical protein 0.1533 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.0241 0.0788
Brugia malayi vesicular acetylcholine transporter unc-17 0.1185 0.765 0.7624

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 5.2 % Fraction unbound in human plasma at 10 uM after 16 hrs by LC-MS/MS analysis ChEMBL. 25286019
IC50 (binding) = 0.34 uM Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay ChEMBL. 25286019
MIC (functional) <= 0.2 uM Antimicrobial activity against tolC-deficient Escherichia coli by broth microdilution method ChEMBL. 25286019

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.