Detailed information for compound 1260499

Basic information

Technical information
  • TDR Targets ID: 1260499
  • Name: N-[(3,5-dimethoxyphenyl)methyl]-N-(phenylmeth yl)ethanamine
  • MW: 285.381 | Formula: C18H23NO2
  • H donors: 0 H acceptors: 0 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1ccccc1)Cc1cc(OC)cc(c1)OC
  • InChi: 1S/C18H23NO2/c1-4-19(13-15-8-6-5-7-9-15)14-16-10-17(20-2)12-18(11-16)21-3/h5-12H,4,13-14H2,1-3H3
  • InChiKey: BSQNOQLVXXULDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl-(3,5-dimethoxybenzyl)-ethyl-amine
  • SMR000110978
  • Oprea1_611994
  • MLS000106601

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0329 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0129 0.2504 0.4687
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0329 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0129 0.2504 0.4687
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0129 0.2504 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0129 0.2504 1
Leishmania major dihydroorotate dehydrogenase 0.0329 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.5343 0.5343
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0329 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0329 1 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.8146 0.8146
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0329 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0129 0.2504 0.4687
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0129 0.2504 0.4687
Echinococcus multilocularis geminin 0.0205 0.5343 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0129 0.2504 0.2504
Schistosoma mansoni hypothetical protein 0.0205 0.5343 0.5343
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.8146 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0329 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0329 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0129 0.2504 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0129 0.2504 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0129 0.2504 0.2504
Plasmodium falciparum dihydroorotate dehydrogenase 0.0329 1 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0329 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0129 0.2504 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0329 1 1
Echinococcus granulosus geminin 0.0205 0.5343 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0329 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0329 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0129 0.2504 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0129 0.2504 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0329 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0062 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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