Detailed information for compound 231661

Basic information

Technical information
  • TDR Targets ID: 231661
  • Name: 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3 -(methylamino)azetidin-1-yl]-4-oxoquinoline-3 -carboxylic acid
  • MW: 437.8 | Formula: C20H15ClF3N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.72 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1ccc(cc1F)F
  • InChi: 1S/C20H15ClF3N3O3/c1-25-10-6-26(7-10)18-14(24)5-11-17(16(18)21)27(8-12(19(11)28)20(29)30)15-3-2-9(22)4-13(15)23/h2-5,8,10,25H,6-7H2,1H3,(H,29,30)
  • InChiKey: CXEQJIYVDWZCAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-[3-(methylamino)-1-azetidinyl]-4-oxo-3-quinolinecarboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-keto-7-[3-(methylamino)azetidin-1-yl]quinoline-3-carboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylaminoazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylaminoazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylamino-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid
  • 8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-keto-7-(3-methylaminoazetidin-1-yl)quinoline-3-carboxylic acid

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
Loa Loa (eye worm) animal heme peroxidase 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0236 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Onchocerca volvulus Dual oxidase homolog 0.0236 0.5 0.5
Onchocerca volvulus 0.0236 0.5 0.5
Onchocerca volvulus 0.0236 0.5 0.5
Brugia malayi Peroxidasin 0.0236 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0236 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0236 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0236 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0236 0.5 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0236 0.5 0.5
Onchocerca volvulus 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0236 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Schistosoma mansoni peroxidasin 0.0236 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Brugia malayi Blistered cuticle protein 3 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Schistosoma mansoni peroxidasin 0.0236 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0236 0.5 0.5
Echinococcus multilocularis peroxidasin 0.0236 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0236 0.5 0.5
Echinococcus granulosus peroxidasin 0.0236 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 15.3 ug ml-1 hr-1 Blood level of the compound after oral administration in mice (50 mg/kg) was determined by bioassay procedure and represent total activity present in the serum ChEMBL. 8464033
AUC (ADMET) = 15.3 ug ml-1 hr-1 Blood level of the compound after oral administration in mice (50 mg/kg) was determined by bioassay procedure and represent total activity present in the serum ChEMBL. 8464033
ED50 (functional) = 1.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Streptococcus aureus HS-93 ChEMBL. 8464033
ED50 (functional) = 1.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 ChEMBL. 8464033
ED50 (functional) = 1.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 ChEMBL. 8464033
ED50 (functional) = 30 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Pseudomonas aeruginosa HS-116 ChEMBL. 8464033
Log k' (ADMET) = 0.25 HPLC capacity factor (k') ChEMBL. 7990118
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Bacillus subtilis ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Streptococcus aureus ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli ChEMBL. 8464033
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Bacillus cereus ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Staphylococcus epidermidis ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Streptococcus faecalis ATCC 10541 ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Morganella morganii ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Proteus vulgaris ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Klebsiella pneumoniae ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Enterobacter cloacae ChEMBL. 8464033
MIC (functional) = 0.25 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Pseudomonas aeruginosa ChEMBL. 8464033

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

2 literature references were collected for this gene.

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