Detailed information for compound 273603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.447 | Formula: C21H25FN4O3
  • H donors: 2 H acceptors: 4 LogP: 1.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
  • InChi: 1S/C21H25FN4O3/c1-2-23-11-7-13-5-6-14(8-11)26(13)20-17(22)9-15-18(27)16(21(28)29)10-25(12-3-4-12)19(15)24-20/h9-14,23H,2-8H2,1H3,(H,28,29)/t11-,13+,14-
  • InChiKey: SWPJUBIYMQUQPD-UBSAEIQESA-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
Treponema pallidum DNA gyrase, subunit B (gyrB) 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 infantum mitochondrial DNA topoisomerase II 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
Plasmodium yoelii DNA topoisomerase II, putative 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
Treponema pallidum DNA gyrase, subunit A (gyrA) Get druggable targets OG5_129568 All targets in OG5_129568
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
Trypanosoma brucei 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
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 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
Theileria parva DNA gyrase subunit B, putative 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
Trypanosoma congolense DNA topoisomerase II, putative 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
Plasmodium knowlesi 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
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 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
Trypanosoma cruzi mitochondrial 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
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 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
Plasmodium vivax DNA gyrase subunit A, putative 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
Chlamydia trachomatis DNA gyrase subunit B 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
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
Babesia bovis 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
Chlamydia trachomatis DNA gyrase subunit A 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
Mycobacterium ulcerans DNA gyrase subunit B 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
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 hypothetical 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
Mycobacterium leprae PROBABLE HYDROLASE 0.2044 0.3279 1
Brugia malayi Hemopexin family protein 0.238 0.3835 0.5793
Loa Loa (eye worm) hypothetical protein 0.1678 0.2674 0.4035
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1678 0.2674 0.6965
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.0095 0.5
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.042 1
Schistosoma mansoni hypothetical protein 0.238 0.3835 1
Brugia malayi Matrixin family protein 0.4058 0.6615 1
Onchocerca volvulus Matrilysin homolog 0.3723 0.6059 1
Loa Loa (eye worm) matrixin family protein 0.3723 0.6059 0.9159
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.042 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6103 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0095 0.5
Loa Loa (eye worm) matrixin family protein 0.4058 0.6615 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0095 0.5
Onchocerca volvulus 0.1678 0.2674 0.4405
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.0147 0.3378
Brugia malayi Matrixin family protein 0.1678 0.2674 0.4035
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.004 0.0788
Trichomonas vaginalis DNA topoisomerase II, putative 0.0069 0.0008 0.5
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.042 0.0872
Brugia malayi Matrixin family protein 0.1678 0.2674 0.4035
Onchocerca volvulus Matrix metalloproteinase homolog 0.3723 0.6059 1
Giardia lamblia DNA topoisomerase II 0.0064 0 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.0147 0.3378
Loa Loa (eye worm) hypothetical protein 0.2044 0.3279 0.4952
Loa Loa (eye worm) hypothetical protein 0.1678 0.2674 0.4035
Loa Loa (eye worm) hypothetical protein 0.1678 0.2674 0.4035
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.0147 0.2419
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.042 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2044 0.3279 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0069 0.0008 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.1678 0.2674 0.4035
Brugia malayi Matrixin family protein 0.1678 0.2674 0.4035
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0095 0.5
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.042 0.0872
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.042 1
Mycobacterium ulcerans hydrolase 0.2044 0.3279 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.042 1
Brugia malayi Matrixin family protein 0.1678 0.2674 0.4035
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.042 1
Onchocerca volvulus Matrilysin homolog 0.1678 0.2674 0.4405
Onchocerca volvulus 0.238 0.3835 0.6325
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2044 0.3279 0.4952
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0865 0.1326 0.3443

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 6.3 ug ml-1 Compound evaluated in vitro for the ability to inhibit gyrase. ChEMBL. 1995890
IC50 (binding) = 6.3 ug ml-1 Compound evaluated in vitro for the ability to inhibit gyrase. ChEMBL. 1995890
MIC (functional) = 0.26 Compound evaluated in vitro against five gram-positive bacterial strains and geometric means of the minimum inhibitory concentrations (MIC) reported. ChEMBL. 1995890
MIC (functional) = 0.46 Compound evaluated in vitro against five gram-negative bacterial strains and geometric means of the minimum inhibitory concentrations (MIC) reported. ChEMBL. 1995890
PD50 (functional) = 2.8 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after oral administration. ChEMBL. 1995890
PD50 (functional) = 2.8 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after subcutaneous administration ChEMBL. 1995890
PD50 (functional) = 2.8 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after oral administration. ChEMBL. 1995890
PD50 (functional) = 2.8 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after subcutaneous administration ChEMBL. 1995890
PD50 (functional) = 16 mg kg-1 In vivo protection against gram-positive Streptococcus pneumonia (SV-1) in mouse after subcutaneous administration ChEMBL. 1995890
PD50 (functional) = 23 mg kg-1 In vivo protection against gram-positive Streptococcus pneumonia (SV-1) in mouse after oral administration. ChEMBL. 1995890

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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