Detailed information for compound 1946797

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: C[C@H]1O[C@@H](C)[C@H]2N(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)/t8-,9+,17-/m1/s1
  • InChiKey: QKEHSEZUBTWJJC-KSRUKNBBSA-N  


Substructure search Similarity search

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 No 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
Wolbachia endosymbiont of Brugia malayi 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
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 DNA gyrase subunit A, putative 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
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
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
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
Theileria parva 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
Treponema pallidum DNA gyrase, subunit A (gyrA) 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
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
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 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 cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0464 0.0431
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.0241 0.0788
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0464 0.0431
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.1792 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.1792 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0069 0.0109 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.1792 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0109 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.0677 0.2419
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.0677 0.3378
Loa Loa (eye worm) hypothetical protein 0.0783 0.4937 0.4882
Brugia malayi vesicular acetylcholine transporter unc-17 0.1185 0.765 0.7624
Echinococcus multilocularis vesicular acetylcholine transporter 0.1185 0.765 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1185 0.765 0.7624
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.0677 0.3378
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.1792 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1185 0.765 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.1792 1
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
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.1792 1
Giardia lamblia DNA topoisomerase II 0.0064 0.0076 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0464 0.0431
Schistosoma mansoni vesicular acetylcholine transporter 0.1185 0.765 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 nM BindingDB_Patents: Fluorescence Polarisation Assay. In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM. ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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