Detailed information for compound 271978

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.384 | Formula: C19H20F2N4O3
  • H donors: 3 H acceptors: 3 LogP: -0.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1c(N2CC3CCC2CN3)c(F)c2c(c1N)c(=O)c(cn2C1CC1)C(=O)O
  • InChi: 1S/C19H20F2N4O3/c20-13-15(22)12-16(25(9-3-4-9)7-11(18(12)26)19(27)28)14(21)17(13)24-6-8-1-2-10(24)5-23-8/h7-10,23H,1-6,22H2,(H,27,28)
  • InChiKey: NSYUTZNMUZQKPS-UHFFFAOYSA-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 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 cruzi mitochondrial 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
Neospora caninum 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
Plasmodium berghei DNA gyrase subunit B, 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
Treponema pallidum DNA gyrase, subunit B (gyrB) 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
Plasmodium vivax DNA gyrase subunit B, 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
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
Plasmodium berghei 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
Mycobacterium ulcerans DNA gyrase subunit B 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 falciparum DNA gyrase subunit A Get druggable targets OG5_129568 All targets in OG5_129568
Neospora caninum hypothetical protein 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
Leishmania mexicana mitochondrial DNA topoisomerase II 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
Leishmania infantum mitochondrial DNA topoisomerase II 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
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
Wolbachia endosymbiont of Brugia malayi 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
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
Trypanosoma brucei DNA topoisomerase ii 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 A 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
Treponema pallidum DNA gyrase, subunit A (gyrA) 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
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
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
Theileria parva DNA gyrase subunit B, putative 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
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
Schistosoma mansoni methylthioadenosine phosphorylase 0.0266 0.1732 0.1623
Entamoeba histolytica hypothetical protein 0.0266 0.1732 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0266 0.1732 0.1623
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0266 0.1732 0.1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1285 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1285 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0266 0.1732 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0266 0.1732 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1285 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0266 0.1732 0.7921
Echinococcus multilocularis uridine phosphorylase 1 0.0266 0.1732 0.1623
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0266 0.1732 1
Loa Loa (eye worm) hypothetical protein 0.1019 0.7841 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0266 0.1732 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0266 0.1732 0.6861
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0266 0.1732 0.1656
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0266 0.1732 0.1656
Mycobacterium ulcerans DNA gyrase subunit A 0.0318 0.2152 0.1457
Trypanosoma brucei uridine phosphorylase 0.0266 0.1732 1
Leishmania major nucleoside phosphorylase-like protein 0.0266 0.1732 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1019 0.7841 0.7812
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0318 0.2152 0.1457
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0266 0.1732 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1285 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1285 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0318 0.2152 1
Toxoplasma gondii phosphorylase family protein 0.0266 0.1732 0.7921
Leishmania major mitochondrial DNA topoisomerase II 0.0121 0.0558 0.3052
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0088 0.029 0.0788
Toxoplasma gondii phosphorylase family protein 0.0266 0.1732 0.7921
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Plasmodium falciparum DNA gyrase subunit A 0.0318 0.2152 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1285 1 1
Chlamydia trachomatis DNA gyrase subunit A 0.0318 0.2152 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Treponema pallidum uridine phosphorylase (udp) 0.0266 0.1732 0.6861
Loa Loa (eye worm) uridine phosphorylase 0.0266 0.1732 0.2077
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0558 0.3052
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1285 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0266 0.1732 0.1623
Giardia lamblia UPL-1 0.0266 0.1732 0.1656
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1285 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0266 0.1732 0.1623
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0266 0.1732 0.7921
Echinococcus granulosus uridine phosphorylase 1 0.0266 0.1732 0.1623
Chlamydia trachomatis AMP nucleosidase 0.0266 0.1732 0.762
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0152 0.0802 0.0802
Mycobacterium tuberculosis Conserved hypothetical protein 0.0266 0.1732 0.1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0266 0.1732 1
Trichomonas vaginalis conserved hypothetical protein 0.0266 0.1732 0.1623
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0318 0.2152 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0266 0.1732 1
Mycobacterium tuberculosis Hypothetical protein 0.0266 0.1732 0.1
Mycobacterium leprae probable uridine phosphorylase 0.0266 0.1732 0.1732
Schistosoma mansoni methylthioadenosine phosphorylase 0.0266 0.1732 0.1623
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0266 0.1732 0.1623
Echinococcus multilocularis purine nucleoside phosphorylase 0.1019 0.7841 0.7812
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0266 0.1732 0.2077
Brugia malayi uridine phosphorylase family protein 0.0266 0.1732 0.1623
Trypanosoma brucei DNA topoisomerase ii 0.0121 0.0558 0.3052
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0266 0.1732 0.1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0266 0.1732 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1019 0.7841 0.7812
Plasmodium falciparum purine nucleoside phosphorylase 0.0266 0.1732 0.7921
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0318 0.2152 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0153 0.0813 0.3378
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0318 0.2152 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Echinococcus multilocularis purine nucleoside phosphorylase 0.1285 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0266 0.1732 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0266 0.1732 1
Schistosoma mansoni uridine phosphorylase 0.0266 0.1732 0.1623
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0266 0.1732 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0266 0.1732 1
Brugia malayi MTAP 0.0266 0.1732 0.1623
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0266 0.1732 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0266 0.1732 0.1
Treponema pallidum pfs protein (pfs) 0.0266 0.1732 0.6861
Chlamydia trachomatis DNA gyrase subunit B 0.0153 0.0813 0.2419
Plasmodium falciparum DNA gyrase subunit B 0.0153 0.0813 0.3378
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0121 0.0558 0.3052
Schistosoma mansoni uridine phosphorylase 0.0266 0.1732 0.1623
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0266 0.1732 0.1623
Echinococcus granulosus purine nucleoside phosphorylase 0.1285 1 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 5.5 ug ml-1 Compound evaluated in vitro for the ability to inhibit gyrase. ChEMBL. 1995890
IC50 (binding) = 5.5 ug ml-1 Compound evaluated in vitro for the ability to inhibit gyrase. ChEMBL. 1995890
MIC (functional) = 0.06 Compound evaluated in vitro against five gram-negative bacterial strains and geometric means of the minimum inhibitory concentrations (MIC) reported. ChEMBL. 1995890
MIC (functional) = 0.06 Compound evaluated in vitro against five gram-positive bacterial strains and geometric means of the minimum inhibitory concentrations (MIC) reported. ChEMBL. 1995890
PD50 (functional) = 0.7 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after subcutaneous administration ChEMBL. 1995890
PD50 (functional) = 0.7 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after subcutaneous administration ChEMBL. 1995890
PD50 (functional) = 3.6 mg kg-1 In vivo protection against gram-positive E. coli vogel in mouse after oral administration. ChEMBL. 1995890
PD50 (functional) = 3.6 mg kg-1 In vivo protection against gram-positive E. coli vogel 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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