Detailed information for compound 150766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.358 | Formula: C18H19F2N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.34 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CN(CCN1O)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
  • InChi: 1S/C18H19F2N3O4/c1-9-7-21(4-5-23(9)27)16-13(19)6-11-15(14(16)20)22(10-2-3-10)8-12(17(11)24)18(25)26/h6,8-10,27H,2-5,7H2,1H3,(H,25,26)
  • InChiKey: QGLRKZDQDCLYBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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) hypothetical protein 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.67 mg kg-1 Tested in vivo against S. aureus IID803 in mice after peroral dose of drug with 0.5% sodium carboxy methyl cellulose ChEMBL. 8410985
ED50 (functional) = 22.9 mg kg-1 Tested in vivo against P. aeruginosa E-2 in mice after peroral dose of drug with 0.5% sodium carboxy methyl cellulose ChEMBL. 8410985
MIC (functional) = 0.025 ug ml-1 Tested in vitro against Bacillus subtilis ATCC6633 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.025 ug ml-1 Tested in vitro against Klebsiella pneumoniae PCI-602 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.05 ug ml-1 Tested in vitro against Salmonella typhimurium IID971 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.1 ug ml-1 Tested in vitro against Escherichia coli NIHJ JC-2 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.1 ug ml-1 Tested in vitro against Proteus vulgaris OX-19 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.1 ug ml-1 Tested in vitro against Escherichia coli NIHJ JC-2 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.2 ug ml-1 Tested in vitro against S. aureus IID803 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.39 ug ml-1 Tested in vitro against S. aureus FDA209P JC-1 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.78 ug ml-1 Tested in vitro against Staphylococcus epidermidis IAM12896 by agar dilution method ChEMBL. 8410985
MIC (functional) = 0.78 ug ml-1 Tested in vitro against Serratia marcescens IAM1184 by agar dilution method ChEMBL. 8410985
MIC (functional) = 3.13 ug ml-1 Tested in vitro against P. aeruginosa IFO3445 by agar dilution method ChEMBL. 8410985
MIC (functional) = 3.13 ug ml-1 Tested in vitro against P. aeruginosa E-2 by agar dilution method ChEMBL. 8410985

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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