Detailed information for compound 1994259
Basic information
Technical information
- Name: Unnamed compound
- MW: 352.394 | Formula: C19H23F3N2O
-
H donors: 2
H acceptors: 2
LogP: 3.52
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@H](C(C)C)NCc1nc(CCc2ccc(c(c2)F)F)ccc1F
- InChi: 1S/C19H23F3N2O/c1-12(2)19(11-25)23-10-18-16(21)8-6-14(24-18)5-3-13-4-7-15(20)17(22)9-13/h4,6-9,12,19,23,25H,3,5,10-11H2,1-2H3/t19-/m1/s1
- InChiKey: KQOGBMRASUNADX-LJQANCHMSA-N
Network
Hover on a compound node to display the structore
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 3 | 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | thymidylate synthase | 0.0231 | 1 | 0.5 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0231 | 1 | 0.5 |
| Echinococcus granulosus | thymidylate synthase | 0.0231 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0231 | 1 | 1 |
| Onchocerca volvulus | 0.0231 | 1 | 0.5 | |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 0.5 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0231 | 1 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.0231 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 0.5 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.011 | 0.4667 | 0.4667 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0231 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.011 | 0.4667 | 0.5 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0231 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 370 nM | BindingDB_Patents: Calcium Flux Assay. Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well 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 (¿EX=470-495 nm, ¿EM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC. | 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.
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
No external resources registered for this compound
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.