Detailed information for compound 1997300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.542 | Formula: C27H23F3N2O6S
  • H donors: 1 H acceptors: 5 LogP: 5.39 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCc1nc(c(c2c1cccc2)C)N(S(=O)(=O)c1ccc(cc1)C(=O)O)Cc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C27H23F3N2O6S/c1-17-22-5-3-4-6-23(22)24(16-37-2)31-25(17)32(15-18-7-11-20(12-8-18)38-27(28,29)30)39(35,36)21-13-9-19(10-14-21)26(33)34/h3-14H,15-16H2,1-2H3,(H,33,34)
  • InChiKey: FHTBVXVNASKFFQ-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
Homo sapiens transient receptor potential cation channel, subfamily M, member 8 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 cation channel, subfamily M, member 8 1104 aa 1115 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6005 1 0.5
Echinococcus multilocularis thymidylate synthase 0.6005 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.6005 1 0.5
Echinococcus granulosus thymidylate synthase 0.6005 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.6005 1 0.5
Onchocerca volvulus 0.6005 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.6005 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6005 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6005 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6005 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2857 0 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.6005 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.6005 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.6005 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6005 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM BindingDB_Patents: Inhibition Assay. The functional activity of compounds was determined by measuring changes in intracellular calcium concentration using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by the cell imaging technology by Hamamatsu Photonics's Functional Drug Screening System (FDSS). Increases in intracellular Ca2+ concentration were readily detected upon activation with menthol.HEK293 cells stably expressing human TRPM8 were grown in flasks. On assay day, the culture medium was removed, and cells were washed with phosphate-buffered saline (PBS) and harvested with PBS containing 2 mM ethylenediaminetetraacetic acid, disodium salt (EDTA, 2Na). The cells were then incubated with assay buffer containing 3 uM Fura-2AM and 0.01% Pluronic F-127 for 60 min. Subsequently, suspended 20,000 to 50,000 cells per well were incubated with test compound (at varying concentrations) in each well for 20 min at 37 C. 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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