Detailed information for compound 1970576

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.418 | Formula: C21H23FN2O2
  • H donors: 3 H acceptors: 2 LogP: 3.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1Cc2c(C1)c(ccc2)NC(=O)N[C@@H]1CC[C@H](C1)c1ccccc1F
  • InChi: 1S/C21H23FN2O2/c22-19-6-2-1-5-17(19)14-8-9-15(10-14)23-21(26)24-20-7-3-4-13-11-16(25)12-18(13)20/h1-7,14-16,25H,8-12H2,(H2,23,24,26)/t14-,15-,16+/m1/s1
  • InChiKey: CWCHZORHHWEPPM-OAGGEKHMSA-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 V, member 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi dihydrofolate reductase family protein 0.1958 0.0614 0.0614
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.676 0.2562 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.4802 0.1767 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.4802 0.1767 1
Echinococcus granulosus thymidylate synthase 0.4802 0.1767 1
Brugia malayi thymidylate synthase 0.4802 0.1767 0.1767
Brugia malayi sulfakinin receptor protein 2.5101 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.676 0.2562 0.5
Loa Loa (eye worm) thymidylate synthase 0.4802 0.1767 0.1767
Trichomonas vaginalis conserved hypothetical protein 0.2284 0.0746 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1958 0.0614 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.676 0.2562 0.5
Brugia malayi hypothetical protein 0.2284 0.0746 0.0746
Brugia malayi Dihydrofolate reductase 0.1958 0.0614 0.0614
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.4802 0.1767 1
Loa Loa (eye worm) dihydrofolate reductase 0.1958 0.0614 0.0614
Schistosoma mansoni dihydrofolate reductase 0.1958 0.0614 0.3474
Mycobacterium tuberculosis Hypothetical protein 0.2284 0.0746 0.1148
Echinococcus multilocularis thymidylate synthase 0.4802 0.1767 1
Echinococcus granulosus dihydrofolate reductase 0.1958 0.0614 0.3474
Echinococcus multilocularis dihydrofolate reductase 0.1958 0.0614 0.3474
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.676 0.2562 0.5
Onchocerca volvulus 0.4802 0.1767 1
Loa Loa (eye worm) hypothetical protein 2.5101 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.676 0.2562 1
Mycobacterium ulcerans thymidylate synthase 0.4802 0.1767 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.676 0.2562 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM BindingDB_Patents: FLIPR Assay. The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2+]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express human TRPV1 were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR Calcium-4 dye. 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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