Detailed information for compound 322566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.385 | Formula: C20H18F3N5O
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1nncc2c1cccc2)Nc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C20H18F3N5O/c21-20(22,23)15-5-7-16(8-6-15)25-19(29)28-11-9-27(10-12-28)18-17-4-2-1-3-14(17)13-24-26-18/h1-8,13H,9-12H2,(H,25,29)
  • InChiKey: ZEGPQYHWMWQQRE-UHFFFAOYSA-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 1 Starlite/ChEMBL 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
Schistosoma mansoni tyrosine kinase 0.0162 0.1703 0.1639
Leishmania major 0.0492 1 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0164 0.1747 0.1683
Schistosoma mansoni tyrosine kinase 0.0305 0.5296 0.5259
Schistosoma mansoni tyrosine kinase 0.0164 0.1747 0.1683
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0492 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.1747 0.1747
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.1747 0.1683
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0492 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0492 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.0077 0.0077
Schistosoma mansoni tyrosine kinase 0.0164 0.1747 0.1683
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0492 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0305 0.5296 0.5259
Schistosoma mansoni tyrosine kinase 0.0162 0.1703 0.1639
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0492 1 1
Echinococcus multilocularis insulin receptor 0.0097 0.0077 0.0077
Schistosoma mansoni tyrosine kinase 0.0162 0.1703 0.1639
Echinococcus granulosus epidermal growth factor receptor 0.0305 0.5296 0.5259
Echinococcus multilocularis epidermal growth factor receptor 0.0305 0.5296 0.5296
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0492 1 1
Toxoplasma gondii fructose-bisphospatase II 0.0492 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0305 0.5296 0.5259
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0492 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay ChEMBL. 15482915
IC50 (binding) > 10000 nM Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay ChEMBL. 15482915
IC50 (binding) > 10000 nM Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay ChEMBL. 15482915
IC50 (binding) > 10000 nM Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay ChEMBL. 15482915

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.