Detailed information for compound 448190

Basic information

Technical information
  • TDR Targets ID: 448190
  • Name: N-benzylaniline
  • MW: 183.249 | Formula: C13H13N
  • H donors: 1 H acceptors: 0 LogP: 3.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)NCc1ccccc1
  • InChi: 1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2
  • InChiKey: GTWJETSWSUWSEJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-(phenylmethyl)aniline
  • benzyl(phenyl)amine
  • benzylaniline
  • benzyl-phenyl-amine
  • 103-32-2
  • ST5189816
  • Benzylamine, N-phenyl-
  • N-Phenylbenzylamine
  • NSC147284
  • Oprea1_019443
  • Oprea1_196221
  • 185493_ALDRICH
  • 128937_ALDRICH
  • Aniline, polymer-bound
  • Traceless arene resin
  • AI3-01804
  • Aniline, N-benzyl-
  • Benzenamine, N-(phenylmethyl)-
  • Benzenemethanamine, N-phenyl-
  • Benzylamine, N-phenyl- (8CI)
  • Benzylphenylamine
  • EINECS 203-100-4
  • N-Monobenzylaniline
  • NSC 147284
  • Phenylbenzylamine
  • 564761_ALDRICH
  • AIDS-018987
  • AIDS018987

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi galectin 0.0122 0.5 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0122 0.5 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0122 0.5 0.5
Loa Loa (eye worm) galectin 0.0122 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.5 0.5
Onchocerca volvulus Galectin homolog 0.0122 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.5 0.5
Brugia malayi galectin 0.0122 0.5 0.5
Onchocerca volvulus Galectin homolog 0.0122 0.5 0.5
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0122 0.5 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0122 0.5 0.5
Schistosoma mansoni galectin 0.0122 0.5 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0122 0.5 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0122 0.5 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0122 0.5 0.5
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0122 0.5 0.5
Loa Loa (eye worm) galectin 0.0122 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC (binding) > 1000 nM Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells ChEMBL. 17958344
EC (binding) > 1000 nM Displacement of biotinylated TN14003 from CXCR4 in MDA-MB-231 cells ChEMBL. 17958344
IC50 (binding) = 13.01 uM Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method ChEMBL. No reference
IC50 (binding) > 100 uM Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method ChEMBL. No reference
Inhibition (binding) Inhibition of Electrophorus electricus (electric eel) AChE using acetylthiocholine iodide as substrate at 10 mg/ml by TLC-B assay 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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.