Detailed information for compound 158726

Basic information

Technical information
  • TDR Targets ID: 158726
  • Name: (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl ]methyl]-2-phenylpiperidin-3-amine
  • MW: 339.474 | Formula: C21H29N3O
  • H donors: 2 H acceptors: 0 LogP: 3.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)N(C)C
  • InChi: 1S/C21H29N3O/c1-24(2)18-11-12-20(25-3)17(14-18)15-23-19-10-7-13-22-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21-23H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
  • InChiKey: BGXQNEJEOAGRKU-FPOVZHCZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,3S)-N-[[5-(dimethylamino)-2-methoxy-phenyl]methyl]-2-phenyl-piperidin-3-amine
  • (2S,3S)-N-[[5-(dimethylamino)-2-methoxyphenyl]methyl]-2-phenyl-3-piperidinamine
  • [4-methoxy-3-[[[(2S,3S)-2-phenyl-3-piperidyl]amino]methyl]phenyl]-dimethyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0384 0.6877 0.8663
Onchocerca volvulus Bile acid receptor homolog 0.0051 0 0.5
Schistosoma mansoni hypothetical protein 0.0384 0.6877 0.8663
Loa Loa (eye worm) hypothetical protein 0.0508 0.9439 0.9937
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0384 0.6877 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0511 0.9499 1
Schistosoma mansoni thyroid hormone receptor 0.0435 0.7938 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0051 0 0.5
Onchocerca volvulus 0.0051 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0511 0.9499 0.9499
Onchocerca volvulus Protein ultraspiracle homolog 0.0051 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0511 0.9499 0.9499
Echinococcus multilocularis thyroid hormone receptor alpha 0.0435 0.7938 1
Schistosoma mansoni thyroid hormone receptor 0.0435 0.7938 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.56 nM Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells ChEMBL. 9871670
IC50 (functional) = 0.56 nM Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells ChEMBL. 9871670

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.