Detailed information for compound 255930

Basic information

Technical information
  • TDR Targets ID: 255930
  • Name: 7-(3,7-diazabicyclo[2.2.2]octan-7-yl)-1-(2,4- difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-n aphthyridine-3-carboxylic acid
  • MW: 444.406 | Formula: C22H19F3N4O3
  • H donors: 2 H acceptors: 4 LogP: 1.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1CC3CCC1CN3)c(c2C)F
  • InChi: 1S/C22H19F3N4O3/c1-10-17-19(30)14(22(31)32)9-29(16-5-2-11(23)6-15(16)24)20(17)27-21(18(10)25)28-8-12-3-4-13(28)7-26-12/h2,5-6,9,12-13,26H,3-4,7-8H2,1H3,(H,31,32)
  • InChiKey: SLKUQGFJSJAACW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(3,7-diazabicyclo[2.2.2]octan-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-keto-5-methyl-1,8-naphthyridine-3-carboxylic acid
  • 1,8-Naphthyridine-3-carboxylic acid, 7-(2,5-diazabicyclo[2.2.2]oct-2-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-4-oxo-
  • AIDS-111212
  • AIDS111212

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0407 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0407 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0407 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0407 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0407 1 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0141 0 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0407 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0407 1 0.5
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0141 0 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0407 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0407 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0407 1 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0407 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0407 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0407 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0407 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0407 1 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0407 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0407 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0281 0.5268 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0407 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0407 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0407 1 0.5
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0407 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0267 0.4732 0.8259
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0407 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0407 1 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0407 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0407 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0281 0.5268 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0407 1 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0407 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0407 1 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.4732 0.8259
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0267 0.4732 0.8259
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0407 1 1

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 24 mg kg-1 Lethal dose was determined in OF1-strain female Swiss mice after intra venous administration of the drug ChEMBL. 1738144
LD50 (ADMET) = 24 mg kg-1 Lethal dose was determined in OF1-strain female Swiss mice after intra venous administration of the drug ChEMBL. 1738144
LD50 (ADMET) = 2500 mg kg-1 Lethal dose was determined in OF1-strain female Swiss mice after oral administration of the drug ChEMBL. 1738144
LD50 (ADMET) = 2500 mg kg-1 Lethal dose was determined in OF1-strain female Swiss mice after oral administration of the drug ChEMBL. 1738144
logD (ADMET) = 0.4 Partition coefficient (logD) ChEMBL. 1738144
MIC (functional) = 0.008 ug ml-1 Antibacterial activity against Staphylococcus aureus ChEMBL. 1738144
MIC (functional) = 0.008 ug ml-1 In vitro for antibacterial activity against Escherichia coli ChEMBL. 1738144
MIC (functional) = 0.008 ug ml-1 In vitro for antibacterial activity against Klebsiella pneumoniae ChEMBL. 1738144
MIC (functional) = 0.008 ug ml-1 In vitro for antibacterial activity against Enterobacter cloacae ChEMBL. 1738144
MIC (functional) = 0.008 ug ml-1 In vitro for antibacterial activity against Escherichia coli ChEMBL. 1738144
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ChEMBL. 1738144
MIC (functional) = 0.13 ug ml-1 In vitro for antibacterial activity against Proteus mirabilis ChEMBL. 1738144
MIC (functional) = 0.13 ug ml-1 In vitro for antibacterial activity against Morganella morganii ChEMBL. 1738144
MIC (functional) = 0.5 ug ml-1 In vitro for antibacterial activity against Serratia marcescens ChEMBL. 1738144
MIC (functional) = 0.5 ug ml-1 In vitro for antibacterial activity against Pseudomonas aeruginosa ChEMBL. 1738144
MIC (functional) = 4 ug ml-1 In vitro for antibacterial activity against Bacillus fragilis. ChEMBL. 1738144
MIC (functional) = 25 ug ml-1 In vitro for antibacterial activity against Enterococcus faecalis ChEMBL. 1738144
PD50 (functional) = 1.4 mg kg-1 Compound was tested for acute toxicity against Pseudomonas aeruginosa A 9843 after oral administration of drug in mice ChEMBL. 1738144
PD50 (functional) = 5.4 mg kg-1 Compound was tested for acute toxicity against Staphylococcus aureus A 15090 after oral administration of drug in mice ChEMBL. 1738144
PD50 (functional) = 9.5 mg kg-1 Compound was tested for acute toxicity against Streptococcus pneumoniae A 9585 after oral administration of drug in mice ChEMBL. 1738144
Solubility = 0.01 mg ml-1 Solubility of the compound was measured at PH - 7.2 buffer ChEMBL. 1738144

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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