Detailed information for compound 288555

Basic information

Technical information
  • TDR Targets ID: 288555
  • Name: N,N-dimethyl-2-[5-methylsulfanyl-3-(1-pyridin -2-ylethyl)-1H-inden-2-yl]ethanamine
  • MW: 338.51 | Formula: C21H26N2S
  • H donors: 0 H acceptors: 1 LogP: 3.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc2c(c1)C(=C(C2)CCN(C)C)C(c1ccccn1)C
  • InChi: 1S/C21H26N2S/c1-15(20-7-5-6-11-22-20)21-17(10-12-23(2)3)13-16-8-9-18(24-4)14-19(16)21/h5-9,11,14-15H,10,12-13H2,1-4H3
  • InChiKey: SOZIYETWMOLCLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-dimethyl-2-[5-methylsulfanyl-3-[1-(2-pyridyl)ethyl]-1H-inden-2-yl]ethanamine
  • N,N-dimethyl-2-[5-(methylthio)-3-[1-(2-pyridyl)ethyl]-1H-inden-2-yl]ethanamine
  • dimethyl-[2-[5-(methylthio)-3-[1-(2-pyridyl)ethyl]-1H-inden-2-yl]ethyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 5 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 4 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
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 Phospholipase A2 homolog 0.6757 1 1
Loa Loa (eye worm) hypothetical protein 0.3004 0.3981 0.3981
Loa Loa (eye worm) hypothetical protein 0.6757 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.06 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Ki (binding) = -6.04 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Ki (binding) = -5.98 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Ki (binding) = -5.7 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Ki (binding) = -5.49 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Log Ki (binding) = 5.49 Binding affinity towards cloned human muscarinic acetylcholine receptor M5 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Log Ki (binding) = 5.7 Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Log Ki (binding) = 5.98 Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Log Ki (binding) = 6.04 Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665
Log Ki (binding) = 6.06 Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]-N-methylscopolamine ChEMBL. 12593665

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.

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