Detailed information for compound 231319

Basic information

Technical information
  • TDR Targets ID: 231319
  • Name: 1-cyclopropyl-6,8-difluoro-7-(3-hydroxyazetid in-1-yl)-4-oxoquinoline-3-carboxylic acid
  • MW: 336.29 | Formula: C16H14F2N2O4
  • H donors: 2 H acceptors: 4 LogP: 2.02 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C16H14F2N2O4/c17-11-3-9-13(12(18)14(11)19-4-8(21)5-19)20(7-1-2-7)6-10(15(9)22)16(23)24/h3,6-8,21H,1-2,4-5H2,(H,23,24)
  • InChiKey: NCMNCUSDKZJEKW-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-cyclopropyl-6,8-difluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-quinoline-3-carboxylic acid
  • 1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid
  • 1-cyclopropyl-6,8-difluoro-7-(3-hydroxyazetidin-1-yl)-4-keto-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
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.002 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.4432 1
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.96 0.96
Loa Loa (eye worm) hypothetical protein 0.0242 0.9552 0.995
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.4432 0.8394
Schistosoma mansoni thyroid hormone receptor 0.0142 0.528 1
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0142 0.528 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0243 0.96 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0142 0.528 1
Schistosoma mansoni hypothetical protein 0.0123 0.4432 0.8394
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.96 0.96

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 11.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 ChEMBL. 8464033
ED50 (functional) = 11.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 ChEMBL. 8464033
ED50 (functional) = 29.7 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Streptococcus aureus HS-93 ChEMBL. 8464033
ED50 (functional) = 61.3 mg kg-1 Efficacy on systemic infections after oral administration in mice was determined against Pseudomonas aeruginosa HS-116 ChEMBL. 8464033
Log k' (ADMET) = 0.3264 HPLC capacity factor (k') ChEMBL. 7990118
MIC (functional) = 0.007 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Bacillus subtilis ChEMBL. 8464033
MIC (functional) = 0.007 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Klebsiella pneumoniae ChEMBL. 8464033
MIC (functional) = 0.03 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 Streptococcus aureus ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Morganella morganii ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Proteus vulgaris ChEMBL. 8464033
MIC (functional) = 0.06 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 Enterobacter cloacae ChEMBL. 8464033
MIC (functional) = 0.06 ug ml-1 Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli ChEMBL. 8464033
MIC (functional) = 0.12 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Staphylococcus epidermidis ChEMBL. 8464033
MIC (functional) = 0.5 ug ml-1 Minimum inhibitory concentration (MIC) preventing growth of Streptococcus faecalis ATCC 10541 ChEMBL. 8464033
MIC (functional) = 2 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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