Detailed information for compound 1970069

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.936 | Formula: C24H25ClFN5O7
  • H donors: 2 H acceptors: 5 LogP: 2.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCCC[C@H]1COC(=O)N1c1noc2c1cc1CC3(C(=O)NC(=O)NC3=O)[C@@H]3N(c1c2Cl)C[C@H](O[C@H]3C)C
  • InChi: 1S/C24H25ClFN5O7/c1-10-8-30-16-12(7-24(18(30)11(2)37-10)20(32)27-22(34)28-21(24)33)6-14-17(15(16)25)38-29-19(14)31-13(4-3-5-26)9-36-23(31)35/h6,10-11,13,18H,3-5,7-9H2,1-2H3,(H2,27,28,32,33,34)/t10-,11+,13+,18-/m1/s1
  • InChiKey: DTXNDWZPPUGHLG-KACXOKKCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Theileria parva 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
Neospora caninum 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
Babesia bovis DNA gyrase A subunit, putative 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 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
Plasmodium berghei 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
Plasmodium knowlesi 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
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
Wolbachia endosymbiont of Brugia malayi 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
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
Echinococcus granulosus protein kinase C gamma type 0.0264 0.2397 0.381
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0451 0.6292 0.6292
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.3952 0.5865
Loa Loa (eye worm) hypothetical protein 0.0523 0.7801 0.7801
Entamoeba histolytica PH domain containing protein kinase, putative 0.0264 0.2388 0.5
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.3511 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.3511 0.5
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.3511 0.5
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.3511 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0451 0.6292 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0264 0.2388 0.3795
Loa Loa (eye worm) hypothetical protein 0.0224 0.1555 0.1555
Loa Loa (eye worm) hypothetical protein 0.0523 0.7801 0.7801
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.3511 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0339 0.3952 0.6281
Onchocerca volvulus 0.0523 0.7801 0.5
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.3511 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0367 0.4539 0.7214
Loa Loa (eye worm) hypothetical protein 0.0523 0.7801 0.7801
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.0041 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0339 0.3952 0.6281
Echinococcus granulosus protein kinase c iota type 0.018 0.0633 0.1006
Schistosoma mansoni serine/threonine protein kinase 0.0451 0.6292 1
Echinococcus multilocularis serine threonine protein kinase 0.0264 0.2397 0.381
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.3511 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.3952 0.5865
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0161 0.0246 0.0246
Echinococcus multilocularis protein kinase c epsilon type 0.0451 0.6292 1
Loa Loa (eye worm) hypothetical protein 0.0598 0.9356 0.9356
Brugia malayi protein kinase C II. 0.0451 0.6292 1
Echinococcus multilocularis protein kinase c iota type 0.018 0.0633 0.1006
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.3511 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 230 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 topological^ relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC (SEQ ID NO: 1) in an assay buffer consisting of 35 mM Tris-HCI (pH 7.5), 24 mM KCI, 4 mM MgCI2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8%dimethylsulfoxide, and 0.3 mM ATP were incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5 -10 different concentrations of test compound. The supercoiling reactions were quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3X triplex-forming buffer consisting of 150 mM NaCI, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe was 5'-BODIPY-FL-labeled TTCTTCTTC (SEQ ID NO:2). After 60 minutes, the fluorescence anisotropy of the BODIPY- FL was measured in a Tecan Ultra plate. 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.