Detailed information for compound 762867

Basic information

Technical information
  • TDR Targets ID: 762867
  • Name: N-methyl-N-[(4-methylphenyl)methyl]-2-pyridin -2-ylethanamine
  • MW: 240.343 | Formula: C16H20N2
  • H donors: 0 H acceptors: 1 LogP: 3.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccc(cc1)C)CCc1ccccn1
  • InChi: 1S/C16H20N2/c1-14-6-8-15(9-7-14)13-18(2)12-10-16-5-3-4-11-17-16/h3-9,11H,10,12-13H2,1-2H3
  • InChiKey: WBEJJOSWBLYDBQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-N-[(4-methylphenyl)methyl]-2-(2-pyridyl)ethanamine
  • methyl-(4-methylbenzyl)-[2-(2-pyridyl)ethyl]amine
  • N-methyl-N-[(4-methylphenyl)methyl]-2-pyridin-2-yl-ethanamine
  • ChemDiv2_001788
  • Oprea1_653417
  • MLS000059146
  • N-methyl-N-(4-methylbenzyl)-2-(2-pyridinyl)ethanamine
  • SMR000069517
  • STK183370

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0173 0.0815 0.3997
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0173 0.0815 0.3997
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0381 0.2034 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0008 0.0024
Echinococcus granulosus peregrin 0.0035 0.0003 0.0009
Plasmodium falciparum phenylalanine--tRNA ligase 0.0143 0.0636 0.3117
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1737 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0151 0.0727
Plasmodium falciparum phenylalanine--tRNA ligase 0.0173 0.0815 0.3997
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0473 0.1539
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0381 0.2034 1
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0381 0.2034 0.5
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0381 0.2034 0.6612
Loa Loa (eye worm) hypothetical protein 0.0036 0.0008 0.0024
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0173 0.0815 0.3997
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0046 0.0214
Brugia malayi Pre-SET motif family protein 0.0251 0.1272 0.625
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0381 0.2034 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0008 0.0024
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0003 0.0009
Onchocerca volvulus 0.0286 0.1476 1
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0381 0.2034 0.5
Brugia malayi jmjC domain containing protein 0.0115 0.0473 0.2317
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0046 0.0214
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0381 0.2034 0.5
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0381 0.2034 1
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0381 0.2034 1
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1737 1 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0046 0.0214
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0223 0.1084
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.3076 1
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0173 0.0815 0.3997
Echinococcus granulosus neuropeptide s receptor 0.0558 0.3076 1
Brugia malayi jmjC domain containing protein 0.0043 0.0046 0.0214
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0381 0.2034 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.3076 1
Onchocerca volvulus 0.0036 0.0008 0.0034
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0173 0.0815 0.3997
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1476 0.6287
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1737 1 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0008 0.0024
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0473 0.1531
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0046 0.0151
Loa Loa (eye worm) hypothetical protein 0.0381 0.2034 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0008 0.0025
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0008 0.0024
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0173 0.0815 0.2648
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0046 0.0142
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0173 0.0815 0.2642
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0125 0.0532 0.2606
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0008 0.0016
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0008 0.0024
Plasmodium vivax SET domain protein, putative 0.0036 0.0008 0.0024
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0008 0.0016
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0381 0.2034 0.6609
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0381 0.2034 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.3076 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0084 0.0273
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0256 0.1298 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1272 0.625
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0334 0.1631
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0084 0.0264
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0008 0.0024
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0125 0.0532 0.2606
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0381 0.2034 1
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0381 0.2034 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

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

No literature references available for this target.

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