Detailed information for compound 1953167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 549.222 | Formula: C21H22Br2F3N3O
  • H donors: 1 H acceptors: 2 LogP: 5.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1CCN(CC1)c1nc(ccc1CNC(=O)Cc1cc(Br)cc(c1)Br)C(F)(F)F
  • InChi: 1S/C21H22Br2F3N3O/c1-13-4-6-29(7-5-13)20-15(2-3-18(28-20)21(24,25)26)12-27-19(30)10-14-8-16(22)11-17(23)9-14/h2-3,8-9,11,13H,4-7,10,12H2,1H3,(H,27,30)
  • InChiKey: JQXQCNIDGXVPQD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor Starlite/ChEMBL No references
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
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0008 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0008 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0008 0 0.5
Onchocerca volvulus 0.0008 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0008 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0008 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0008 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0008 0.9999 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0008 0.9999 0.9999
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Toxoplasma gondii hypothetical protein 0.0008 0 0.5
Leishmania major hypothetical protein, unknown function 0.0008 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0008 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0008 0.0001 0.0001
Leishmania major hypothetical protein, conserved 0.0008 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0008 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0008 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0008 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0008 0.0001 0.0001
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0008 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0008 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0008 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0008 0.9999 0.9999
Toxoplasma gondii hypothetical protein 0.0008 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0001 0.0001
Echinococcus multilocularis transient receptor potential cation channel 0.0008 0.0001 0.0001
Echinococcus granulosus transient receptor potential cation channel 0.0008 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0008 0.0001 0.0001
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0008 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 40.6 nM BindingDB_Patents: FLIPR Assay. The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin. ChEMBL. No reference
Ki (binding) = 60.1 nM BindingDB_Patents: FLIPR Assay. The FLIPR protocol consists of two substance additions. Initially, the compounds to be tested (10 uM) are pipeted onto the cells and the Ca2+ influx is compared with the control (capsaicin 10 uM). Information is gained therefrom in percentage activation relative to the Ca2+ signal after addition of 10 uM of capsaicin (CP). After incubation for 5 minutes, 100 nM of capsaicin are applied and the influx of Ca2+ is likewise determined. Desensitizing agonists and antagonists lead to suppression of the Ca2+ influx. The percentage inhibition is calculated in comparison with the maximum inhibition achieved with 10 uM of capsaicin. 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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