Detailed information for compound 227260

Basic information

Technical information
  • TDR Targets ID: 227260
  • Name: 2-(3-chlorophenyl)-N-methylethanamine
  • MW: 169.651 | Formula: C9H12ClN
  • H donors: 1 H acceptors: 0 LogP: 2.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCCc1cccc(c1)Cl
  • InChi: 1S/C9H12ClN/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7,11H,5-6H2,1H3
  • InChiKey: ZAIUACXHBBABJZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(3-chlorophenyl)-N-methyl-ethanamine
  • 2-(3-chlorophenyl)ethyl-methyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic Starlite/ChEMBL References
Homo sapiens trace amine associated receptor 1 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3B, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3E, ionotropic References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 3C, ionotropic 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3D, ionotropic 404 aa 445 aa 22.0 %
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis ecdysone induced protein 78C 0.0746 0.0522 0.0976
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0746 0.0522 0.0555
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0746 0.0522 0.0976
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0746 0.0522 0.088
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0746 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0746 0.0522 0.0976
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0746 0.0522 0.0555
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0746 0.0522 0.088
Schistosoma mansoni RAR-like nuclear receptor 0.0746 0.0522 0.088
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0746 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Schistosoma mansoni retinoic acid receptor RXR 0.4394 0.5938 1
Brugia malayi Nuclear hormone receptor-like 1 0.0746 0.0522 0.0555
Schistosoma mansoni thyroid hormone receptor 0.0746 0.0522 0.088
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0746 0.0522 0.0555
Loa Loa (eye worm) nuclear receptor nhr-7B 0.6736 0.9415 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0746 0.0522 0.0976
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0746 0.0522 0.0555
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Brugia malayi nuclear hormone receptor 0.0746 0.0522 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0746 0.0522 0.0555
Echinococcus granulosus ecdysone induced protein 78C 0.0746 0.0522 0.088
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0746 0.0522 0.0555
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0746 0.0522 0.088
Echinococcus granulosus retinoic acid receptor rxr beta a 0.4394 0.5938 1
Schistosoma mansoni nuclear hormone receptor 0.0746 0.0522 0.088
Echinococcus multilocularis thyroid hormone receptor alpha 0.0746 0.0522 0.0976
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0746 0.0522 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0746 0.0522 0.0555
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0746 0.0522 0.088
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0746 0.0522 0.088
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0746 0.0522 0.0555
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.4 0.5353 1
Brugia malayi nuclear hormone receptor 0.6736 0.9415 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0746 0.0522 0.0555
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0746 0.0522 0.088
Brugia malayi Steroid receptor seven-up type 2 0.0746 0.0522 0.0555
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0746 0.0522 0.0555
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0746 0.0522 0.0555
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0746 0.0522 0.0555
Brugia malayi ecdysteroid receptor 0.0746 0.0522 0.0555
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0746 0.0522 0.0976
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0746 0.0522 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0746 0.0522 0.0555
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0746 0.0522 0.088
Brugia malayi photoreceptor-specific nuclear receptor 0.0746 0.0522 0.0555
Schistosoma mansoni thyroid hormone receptor 0.0746 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Echinococcus granulosus FTZ F1 alpha 0.0746 0.0522 0.088
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0746 0.0522 0.0976
Loa Loa (eye worm) hypothetical protein 0.6384 0.8893 0.9445
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0746 0.0522 0.0976
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0746 0.0522 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0746 0.0522 0.0555
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0746 0.0522 0.0555
Loa Loa (eye worm) steroid hormone receptor 0.0746 0.0522 0.0555
Brugia malayi nuclear receptor NHR-88 0.0746 0.0522 0.0555
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0746 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0746 0.0522 0.0555
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0746 0.0522 0.0555
Echinococcus multilocularis FTZ F1 alpha 0.0746 0.0522 0.0976
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0746 0.0522 0.088
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0746 0.0522 0.088
Schistosoma mansoni coup transcription factor 0.0746 0.0522 0.088
Schistosoma mansoni steroid hormone receptor ad4bp 0.0746 0.0522 0.088
Loa Loa (eye worm) hypothetical protein 0.0746 0.0522 0.0555
Brugia malayi steroid hormone receptor 0.0746 0.0522 0.0555
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0719 0.0482 0.0812

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 501 nM Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay ChEMBL. 18602830
Emax (functional) = 77 % Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay relative to 2-phenylethanamine ChEMBL. 18602830
Ki (binding) > 10000 nM Compound was tested for the inhibition of [3H]-GR-65,630 binding to 5-hydroxytryptamine 3 receptor expressed in NG 108-15 cells ChEMBL. 8831767
Ki (binding) > 10000 nM Compound was tested for the inhibition of [3H]-GR-65,630 binding to 5-hydroxytryptamine 3 receptor expressed in NG 108-15 cells ChEMBL. 8831767

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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