Detailed information for compound 1269660

Basic information

Technical information
  • TDR Targets ID: 1269660
  • Name: N-benzyl-2-phenylethanamine hydrochloride
  • MW: 247.763 | Formula: C15H18ClN
  • H donors: 1 H acceptors: 0 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CNCCc1ccccc1.Cl
  • InChi: 1S/C15H17N.ClH/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;/h1-10,16H,11-13H2;1H
  • InChiKey: WJRAHTYSUHPAAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-2-phenyl-ethanamine hydrochloride
  • benzyl-phenethyl-amine hydrochloride
  • 2-phenyl-N-(phenylmethyl)ethanamine hydrochloride
  • MLS000336270
  • SMR000253824
  • T5314408
  • Benzenethanamine, N-(phenylmethyl)-, hydrochloride
  • Benzyl-beta-phenylethylamine hydrochloride
  • N-Benzylphenethylamine hydrochloride
  • NSC 18722
  • Phenethylamine, N-benzyl-, hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Giardia lamblia Beta tubulin 0.0061 0.0238 0.5293
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0056 0.1246
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Brugia malayi Sodium/calcium exchanger protein 0.0163 0.1327 0.7885
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0056 0.1246
Toxoplasma gondii ABC1 family protein 0.0043 0.0054 0.2273
Leishmania major beta tubulin 0.0061 0.0238 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0056 0.0066
Echinococcus granulosus Tubulin beta 2C chain 0.0061 0.0238 0.0282
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0061 0.0238 0.5293
Echinococcus granulosus Tubulin beta 2C chain 0.0061 0.0238 0.0282
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0054 0.1203
Brugia malayi Tubulin beta-1 chain 0.0061 0.0238 0.1417
Brugia malayi beta-lactamase family protein 0.0043 0.0054 0.0322
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0056 0.1246
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1683 0.4284
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0056 0.2353
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1683 0.1683
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Giardia lamblia Beta tubulin 0.0061 0.0238 0.5293
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Loa Loa (eye worm) tubulin beta-2A chain 0.0061 0.0238 0.0607
Loa Loa (eye worm) tubulin beta-1 chain 0.0061 0.0238 0.0607
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1683 0.1683
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0061 0.0238 0.0607
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2544 1
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Trichomonas vaginalis esterase, putative 0.0043 0.0054 0.1203
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0056 0.0143
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0056 0.1246
Leishmania major hypothetical protein, conserved 0.0043 0.0054 0.2273
Echinococcus multilocularis beta tubulin 0.0061 0.0238 0.0238
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0056 0.2353
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0056 0.1246
Echinococcus multilocularis tubulin beta 1 chain 0.0061 0.0238 0.0238
Trypanosoma brucei beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Echinococcus multilocularis beta tubulin 0.0061 0.0238 0.0238
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Echinococcus granulosus tubulin beta 4A class IVa 0.0061 0.0238 0.0282
Toxoplasma gondii beta-tubulin, putative 0.0061 0.0238 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 0.0238 0.0238
Leishmania major beta tubulin 0.0061 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1327 0.3377
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0054 0.2273
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.045 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0072 0.0357 0.7928
Leishmania major beta tubulin 0.0061 0.0238 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 0.0238 0.0238
Toxoplasma gondii beta-1 tubulin, putative 0.0061 0.0238 1
Plasmodium falciparum tubulin beta chain 0.0061 0.0238 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0056 0.2353
Entamoeba histolytica tubulin family protein 0.0061 0.0238 1
Echinococcus granulosus sodium calcium exchanger 0.0408 0.3929 0.4651
Echinococcus granulosus beta tubulin 0.0061 0.0238 0.0282
Trypanosoma brucei beta tubulin 0.0061 0.0238 1
Echinococcus multilocularis sodium calcium exchanger 0.0408 0.3929 0.3929
Mycobacterium leprae Probable lipase LipE 0.0043 0.0054 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8449 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0236 0.5239
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0054 0.0138
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0054 0.2273
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0054 0.0322
Mycobacterium ulcerans beta-lactamase 0.0043 0.0054 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0054 0.0064
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0056 0.0056
Trichomonas vaginalis tubulin beta chain, putative 0.0061 0.0238 0.5293
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0056 0.2353
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0056 0.2353
Brugia malayi beta-lactamase 0.0043 0.0054 0.0322
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 0.0238 0.5293
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0056 0.0333
Trypanosoma brucei beta tubulin 0.0061 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0054 0.1203
Giardia lamblia NADPH oxidoreductase, putative 0.0081 0.045 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0054 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0056 0.1246
Leishmania major beta tubulin 0.0061 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis tubulin, putative 0.0061 0.0238 0.5293
Toxoplasma gondii beta tubulin 0.0061 0.0238 1
Giardia lamblia NADPH oxidoreductase, putative 0.0081 0.045 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Loa Loa (eye worm) tubulin beta chain 0.0061 0.0238 0.0607
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 0.0238 0.0238
Echinococcus granulosus tubulin beta 1 chain 0.0061 0.0238 0.0282
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0054 0.1203
Leishmania major beta tubulin 0.0061 0.0238 1
Giardia lamblia Beta tubulin 0.0061 0.0238 0.5293
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0054 0.0064
Trypanosoma brucei glucosidase, putative 0.0044 0.0056 0.2353
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0061 0.0238 0.0238
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0054 0.1203
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8449 0.8449
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1683 1
Onchocerca volvulus 0.0114 0.0802 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0054 0.5
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Brugia malayi beta-tubulin, identical 0.0061 0.0238 0.1417
Giardia lamblia NADPH oxidoreductase, putative 0.0081 0.045 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0054 0.0064
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8449 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Brugia malayi beta-lactamase family protein 0.0043 0.0054 0.0322
Plasmodium vivax tubulin beta chain, putative 0.0061 0.0238 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0072 0.0357 0.7928
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0054 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Leishmania major beta tubulin 0.0061 0.0238 1
Echinococcus granulosus tubulin subunit beta 0.0061 0.0238 0.0282
Entamoeba histolytica tubulin family protein 0.0061 0.0238 1
Leishmania major beta tubulin 0.0061 0.0238 1
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0056 0.1246
Trypanosoma brucei beta tubulin 0.0061 0.0238 1
Echinococcus granulosus beta tubulin 0.0061 0.0238 0.0282
Schistosoma mansoni alpha-glucosidase 0.0169 0.1392 0.1648
Loa Loa (eye worm) BEN-1 protein 0.0061 0.0238 0.0607
Trichomonas vaginalis tubulin epsilon chain, putative 0.0061 0.0238 0.5293
Leishmania major beta tubulin 0.0061 0.0238 1
Loa Loa (eye worm) BEN-1 protein 0.0061 0.0238 0.0607
Schistosoma mansoni alpha glucosidase 0.0044 0.0056 0.0066
Schistosoma mansoni sodium/calcium exchanger 0.0408 0.3929 0.4651
Trichomonas vaginalis tubulin gamma chain, putative 0.0061 0.0238 0.5293
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0054 0.0054
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1683 0.1992
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0054 0.2273
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0054 0.2273
Loa Loa (eye worm) beta-lactamase 0.0043 0.0054 0.0138
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 0.0238 0.0238
Leishmania major beta tubulin 0.0061 0.0238 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.045 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.045 1
Echinococcus multilocularis tubulin subunit beta 0.0061 0.0238 0.0238
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0054 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0061 0.0238 0.0282
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0054 0.5
Schistosoma mansoni tubulin subunit beta 0.0061 0.0238 0.0282
Leishmania major beta tubulin 0.0061 0.0238 1
Trypanosoma cruzi beta tubulin, putative 0.0061 0.0238 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0054 0.0138
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0056 0.1246
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0056 0.1246
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.045 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0054 0.1203
Echinococcus granulosus Tubulin beta 2C chain 0.0061 0.0238 0.0282
Loa Loa (eye worm) solute carrier family 8 0.0408 0.3929 1
Echinococcus granulosus Tubulin beta 2C chain 0.0061 0.0238 0.0282
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0056 0.2353
Echinococcus multilocularis Tubulin beta 2C chain 0.0061 0.0238 0.0238
Schistosoma mansoni alpha-glucosidase 0.0169 0.1392 0.1648
Loa Loa (eye worm) beta-tubulin 0.0061 0.0238 0.0607
Leishmania major beta tubulin 0.0061 0.0238 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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