Detailed information for compound 219704

Basic information

Technical information
  • TDR Targets ID: 219704
  • Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-phenyla cetamide
  • MW: 336.471 | Formula: C22H28N2O
  • H donors: 0 H acceptors: 1 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N(c1ccccc1)CCC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C22H28N2O/c1-19(25)24(22-10-6-3-7-11-22)17-14-20-12-15-23(16-13-20)18-21-8-4-2-5-9-21/h2-11,20H,12-18H2,1H3
  • InChiKey: PVDWMIZKHNFLPF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(1-benzyl-4-piperidyl)ethyl]-N-phenyl-acetamide
  • N-[2-(1-benzyl-4-piperidinyl)ethyl]-N-phenylacetamide
  • N-phenyl-N-[2-[1-(phenylmethyl)piperidin-4-yl]ethyl]ethanamide
  • N-phenyl-N-[2-[1-(phenylmethyl)piperidin-4-yl]ethyl]acetamide
  • N-phenyl-N-[2-[1-(phenylmethyl)-4-piperidyl]ethyl]acetamide
  • N-phenyl-N-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]acetamide
  • N-[2-[1-(benzyl)-4-piperidyl]ethyl]-N-phenyl-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus acetylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase 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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
Brugia malayi Carboxylesterase family 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase 614 aa 507 aa 26.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0138 0.0434
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.027 1
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.027 0.0519
Plasmodium vivax hypothetical protein, conserved 0.0039 0.027 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Mycobacterium tuberculosis Conserved protein 0.0039 0.027 0.0519
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.5213 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3181 0.3181
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Echinococcus granulosus geminin 0.0185 0.367 0.367
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.027 0.0519
Brugia malayi beta-lactamase 0.0039 0.027 0.085
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.027 1
Toxoplasma gondii ABC1 family protein 0.0039 0.027 0.5
Mycobacterium leprae Probable lipase LipE 0.0039 0.027 0.5
Mycobacterium ulcerans lipase LipD 0.0039 0.027 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.027 0.027
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3181 0.3181
Trichomonas vaginalis esterase, putative 0.0039 0.027 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.027 0.027
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.027 0.085
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Echinococcus multilocularis neuropeptide receptor A26 0.0455 1 1
Leishmania major hypothetical protein, conserved 0.0039 0.027 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.3181 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.027 0.085
Mycobacterium tuberculosis Conserved protein 0.0039 0.027 0.0519
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0501 0.1575
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0501 0.1575
Mycobacterium tuberculosis Conserved protein 0.0039 0.027 0.0519
Schistosoma mansoni hypothetical protein 0.0034 0.0138 0.0376
Echinococcus multilocularis geminin 0.0185 0.367 0.367
Brugia malayi Carboxylesterase family protein 0.0164 0.3181 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3181 0.3181
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Echinococcus multilocularis neuropeptide s receptor 0.0455 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.027 0.0519
Echinococcus granulosus acetylcholinesterase 0.0164 0.3181 0.3181
Schistosoma mansoni hypothetical protein 0.0185 0.367 1
Brugia malayi beta-lactamase family protein 0.0039 0.027 0.085
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.027 0.0519
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.027 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.027 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.027 1
Brugia malayi beta-lactamase family protein 0.0039 0.027 0.085
Loa Loa (eye worm) hypothetical protein 0.0164 0.3181 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.3181 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.027 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.027 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3181 0.8667
Mycobacterium ulcerans hypothetical protein 0.0039 0.027 1
Schistosoma mansoni hypothetical protein 0.0185 0.367 1
Onchocerca volvulus 0.0039 0.027 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.3181 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.027 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0501 0.1575
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.027 0.0519
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.027 0.5
Loa Loa (eye worm) beta-lactamase 0.0039 0.027 0.085
Onchocerca volvulus 0.0039 0.027 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.027 0.085
Loa Loa (eye worm) hypothetical protein 0.0049 0.0501 0.1575
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.027 0.0519
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3181 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3181 0.3181
Mycobacterium leprae conserved hypothetical protein 0.0039 0.027 0.5
Onchocerca volvulus 0.0039 0.027 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.027 0.0519
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.027 0.0737
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.027 1
Echinococcus granulosus neuropeptide receptor A26 0.0455 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.3181 0.3181
Loa Loa (eye worm) hypothetical protein 0.0034 0.0138 0.0434
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.027 0.0737

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.716 Inhibition against Acetylcholinesterase (AChE) ChEMBL. 8558505
IC50 (binding) = 52 nM In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate. ChEMBL. 1469686
IC50 (binding) = 52 nM In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate. ChEMBL. 1469686
IC50 (binding) = 52 nM Inhibition of AChE ChEMBL. 20053484
Log IC50 (binding) = 1.716 Inhibition against Acetylcholinesterase (AChE) ChEMBL. 8558505

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

3 literature references were collected for this gene.

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