Detailed information for compound 1254178

Basic information

Technical information
  • TDR Targets ID: 1254178
  • Name: N-[(3-chloro-4-methoxyphenyl)methyl]-N-ethyle thanamine hydrochloride
  • MW: 264.191 | Formula: C12H19Cl2NO
  • H donors: 0 H acceptors: 0 LogP: 3.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1ccc(c(c1)Cl)OC)CC.Cl
  • InChi: 1S/C12H18ClNO.ClH/c1-4-14(5-2)9-10-6-7-12(15-3)11(13)8-10;/h6-8H,4-5,9H2,1-3H3;1H
  • InChiKey: YBXNAAVXVKRBMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3-chloro-4-methoxy-phenyl)methyl]-N-ethyl-ethanamine hydrochloride
  • (3-chloro-4-methoxy-benzyl)-diethyl-amine hydrochloride
  • (3-chloro-4-methoxy-benzyl)-diethyl-amine
  • MLS000780034
  • SMR000420217

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.1819 1
Echinococcus multilocularis muscleblind protein 0.015 0.3375 0.3266
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0241 0.5926 1
Trypanosoma brucei polo-like protein kinase 0.0095 0.1819 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.1819 0.1684
Schistosoma mansoni beta-hexosaminidase B 0.0386 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0241 0.5926 1
Brugia malayi MH2 domain containing protein 0.0144 0.3202 0.3202
Echinococcus granulosus beta hexosaminidase subunit beta 0.0386 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.015 0.3375 0.3266
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0386 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.1819 0.1819
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0386 1 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.009 0.1663 0.1663
Trichomonas vaginalis beta-hexosaminidase, putative 0.0241 0.5926 1
Brugia malayi hypothetical protein 0.0036 0.0162 0.0162
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0386 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.1819 0.1819
Brugia malayi Muscleblind-like protein 0.015 0.3375 0.3375
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.1819 0.1684
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.1819 0.1684
Loa Loa (eye worm) hypothetical protein 0.009 0.1663 0.1663
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.1819 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0386 1 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.009 0.1663 0.1663
Giardia lamblia Kinase, PLK 0.0095 0.1819 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.1819 1
Echinococcus granulosus muscleblind protein 0.015 0.3375 0.3266
Schistosoma mansoni kinase 0.0048 0.0503 0.0346
Loa Loa (eye worm) hypothetical protein 0.009 0.1663 0.1663
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.3375 0.3375
Schistosoma mansoni beta-hexosaminidase B 0.0386 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3202 0.3202
Trichomonas vaginalis beta-hexosaminidase, putative 0.0241 0.5926 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3202 0.3202
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0241 0.5926 0.5859
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.1819 0.1684
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0241 0.5926 0.5859
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0386 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.3375 0.3375
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.1819 0.2476
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.1819 1
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0386 1 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.009 0.1663 0.219

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0522 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.15 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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