Detailed information for compound 1695613

Basic information

Technical information
  • TDR Targets ID: 1695613
  • Name: N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyri din-3-yl]-2-methyl-3-[4-(trifluoromethoxy)phe nyl]benzamide
  • MW: 485.498 | Formula: C26H26F3N3O3
  • H donors: 1 H acceptors: 2 LogP: 5.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)NC(=O)c1cccc(c1C)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
  • InChiKey: VZZJRYRQSPEMTK-CALCHBBNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide
  • N-[6-[(2S,6R)-2,6-dimethyl-4-morpholinyl]-3-pyridyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus sonic hedgehog Starlite/ChEMBL References
Homo sapiens smoothened, frizzled class receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998
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 hypothetical protein 0.0165 0.2963 0.5
Brugia malayi Hint module family protein 0.0061 0 0.5
Echinococcus multilocularis smoothened 0.041 1 1
Brugia malayi Hint module family protein 0.0061 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0402 0.9757 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.5 nM Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay ChEMBL. 24176396
Ki (binding) = 6 nM Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting ChEMBL. 23063522

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

2 literature references were collected for this gene.

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