Detailed information for compound 1986400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.448 | Formula: C23H16F5N3O4S
  • H donors: 1 H acceptors: 5 LogP: 5.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc2n(c1)c(C)c(n2)N(S(=O)(=O)c1ccc(cc1)C(=O)O)Cc1ccc(c(c1)C(F)(F)F)F
  • InChi: 1S/C23H16F5N3O4S/c1-13-21(29-20-9-5-16(24)12-30(13)20)31(11-14-2-8-19(25)18(10-14)23(26,27)28)36(34,35)17-6-3-15(4-7-17)22(32)33/h2-10,12H,11H2,1H3,(H,32,33)
  • InChiKey: AQRFJHRZZQPLJH-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
Canis familiaris Transient receptor potential M8 protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transient receptor potential cation channel Transient receptor potential M8 protein   1104 aa 1114 aa 24.9 %
Echinococcus multilocularis transient receptor potential cation channel Transient receptor potential M8 protein   1104 aa 1108 aa 25.5 %
Schistosoma mansoni transient receptor potential cation channel subfamily m member Transient receptor potential M8 protein   1104 aa 1075 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.022 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.022 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.022 0.5 0.5
Brugia malayi nuclear hormone receptor 0.022 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.022 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.022 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.022 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.022 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.022 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.022 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.022 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.022 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.022 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.022 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.022 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.022 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.022 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.022 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.022 0.5 0.5
Onchocerca volvulus 0.022 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.022 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.022 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.022 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.022 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.022 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.022 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.022 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.022 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.022 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.022 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.022 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.022 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.022 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.022 0.5 0.5
Schistosoma mansoni coup transcription factor 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.022 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.022 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.022 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.022 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.022 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.022 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.022 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.022 0.5 0.5
Brugia malayi steroid hormone receptor 0.022 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.022 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32.8 nM BindingDB_Patents: FLIPR Assay. The functional activity of compounds of the formula (I) was determined by measuring changes in intracellular calcium concentration using a Ca2+-sensitive fluorescent dye. The changes in fluorescent signal were monitored by a fluorescence plate reader, either a FLIPR (Molecular Devices) or FDSS (Hamamatsu). Increases in intracellular Ca2+ concentration were readily detected upon activation with icilin.At 24 hrs prior to assay, HEK293 cells stably expressing canine TRPM8 were seeded in culture medium in black wall, clear-base poly-D-lysine coated 384-well plates (BD Biosciences, NJ, USA) and grown overnight in 5% CO2 at 37° C. On assay day, growth media was removed and cells were loaded with Calcium 3 Dye (Molecular Devices) for 35 min at 37° C., under 5% CO2 and then for 25 min at room temperature and atmosphere. ChEMBL. No reference

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

No literature references available for this target.

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