Detailed information for compound 218466

Basic information

Technical information
  • TDR Targets ID: 218466
  • Name: N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-phenylp yridine-4-carboxamide
  • MW: 399.528 | Formula: C26H29N3O
  • H donors: 0 H acceptors: 2 LogP: 4.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccccc1)CCC1CCN(CC1)Cc1ccccc1)c1ccncc1
  • InChi: 1S/C26H29N3O/c30-26(24-11-16-27-17-12-24)29(25-9-5-2-6-10-25)20-15-22-13-18-28(19-14-22)21-23-7-3-1-4-8-23/h1-12,16-17,22H,13-15,18-21H2
  • InChiKey: KTJJCDOTNADSQC-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(1-benzyl-4-piperidyl)ethyl]-N-phenyl-pyridine-4-carboxamide
  • N-[2-(1-benzyl-4-piperidinyl)ethyl]-N-phenyl-4-pyridinecarboxamide
  • N-phenyl-N-[2-[1-(phenylmethyl)piperidin-4-yl]ethyl]pyridine-4-carboxamide
  • N-[2-(1-benzyl-4-piperidyl)ethyl]-N-phenyl-isonicotinamide
  • N-phenyl-N-[2-[1-(phenylmethyl)-4-piperidyl]ethyl]pyridine-4-carboxamide
  • N-phenyl-N-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]-4-pyridinecarboxamide
  • N-[2-[1-(benzyl)-4-piperidyl]ethyl]-N-phenyl-isonicotinamide

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
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase 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 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
Loa Loa (eye worm) hypothetical 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 multilocularis acetylcholinesterase 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 granulosus carboxylesterase 5A 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) acetylcholinesterase 1 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
Loa Loa (eye worm) hypothetical protein 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

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
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.061 0.1152
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.061 0.1152
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.061 0.0793
Onchocerca volvulus 0.0028 0.0363 0.1651
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Loa Loa (eye worm) hypothetical protein 0.019 0.529 1
Schistosoma mansoni DNA polymerase eta 0.0019 0.0106 0.0201
Brugia malayi Carboxylesterase family protein 0.0028 0.0363 0.0809
Brugia malayi beta-lactamase 0.0036 0.061 0.1359
Schistosoma mansoni transient receptor potential channel 0.0126 0.3338 0.631
Schistosoma mansoni transient receptor potential channel 0.019 0.529 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1027 0.2289
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0106 0.0201
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.8331 0.8314
Brugia malayi Carboxylesterase family protein 0.0028 0.0363 0.0809
Echinococcus multilocularis dna polymerase eta 0.0019 0.0106 0.0201
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0363 0.0404
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0143 0.3844 0.4544
Brugia malayi Transient-receptor-potential like protein 0.0071 0.1669 0.3721
Loa Loa (eye worm) hypothetical protein 0.0064 0.1477 0.2792
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.061 0.0612
Leishmania major hypothetical protein, conserved 0.0036 0.061 1
Brugia malayi Carboxylesterase family protein 0.0164 0.4485 1
Toxoplasma gondii ABC1 family protein 0.0036 0.061 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0552 0.123
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0143 0.3844 0.4544
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.0143 0.3844 0.4544
Mycobacterium tuberculosis Conserved protein 0.0036 0.061 0.0793
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0314 0.0594
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.061 0.1359
Echinococcus multilocularis lamin dm0 0.0026 0.0314 0.0594
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0106 0.0201
Loa Loa (eye worm) carboxylesterase 0.0164 0.4485 0.8478
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.061 0.0793
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.0363 0.0312
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.061 0.0793
Schistosoma mansoni lamin 0.0026 0.0314 0.0594
Onchocerca volvulus 0.0028 0.0363 0.1651
Echinococcus multilocularis short transient receptor potential channel 6 0.0126 0.3338 0.631
Echinococcus multilocularis muscleblind protein 0.0149 0.4026 0.761
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0106 0.0237
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.3827 0.9947
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.8331 0.8314
Mycobacterium tuberculosis Conserved protein 0.0036 0.061 0.0793
Mycobacterium tuberculosis Conserved protein 0.0036 0.061 0.0793
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.0363 0.0404
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0363 0.0686
Giardia lamblia DNA repair protein RAD52 0.0346 1 1
Echinococcus granulosus lamin dm0 0.0026 0.0314 0.0594
Mycobacterium ulcerans lipase LipD 0.0036 0.061 0.1347
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.061 0.0612
Plasmodium vivax hypothetical protein, conserved 0.0036 0.061 0.5
Echinococcus granulosus transient receptor potential ion channel A 0.0184 0.5098 0.9637
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.0363 0.0687
Echinococcus multilocularis neuroligin 0.0028 0.0363 0.0686
Schistosoma mansoni transient receptor potential channel 0.0126 0.3338 0.631
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.0363 0.0686
Onchocerca volvulus 0.0036 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Loa Loa (eye worm) hypothetical protein 0.012 0.3146 0.5947
Onchocerca volvulus 0.0036 0.061 1
Echinococcus granulosus muscleblind protein 0.0149 0.4026 0.761
Echinococcus granulosus transient receptor potential gamma protein 0.019 0.529 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.4485 0.8478
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.4485 0.8478
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0106 0.0201
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Mycobacterium tuberculosis Probable thioredoxin reductase TrxB2 (TRXR) (TR) 0.0143 0.3844 0.5887
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.061 0.0612
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.8331 1
Brugia malayi Carboxylesterase family protein 0.0028 0.0363 0.0809
Echinococcus granulosus short transient receptor potential channel 6 0.0126 0.3338 0.631
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0314 0.0594
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0106 0.0201
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.061 0.1347
Loa Loa (eye worm) carboxylesterase 0.0028 0.0363 0.0686
Onchocerca volvulus 0.0028 0.0363 0.1651
Echinococcus multilocularis transient receptor potential ion channel A 0.0184 0.5098 0.9637
Echinococcus granulosus neuroligin 0.0028 0.0363 0.0686
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.061 1
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.061 0.0793
Schistosoma mansoni gliotactin 0.0028 0.0363 0.0686
Schistosoma mansoni lamin 0.0026 0.0314 0.0594
Echinococcus granulosus carboxylesterase 5A 0.0164 0.4485 0.8478
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.061 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.061 1
Echinococcus granulosus short transient receptor potential channel 6 0.0126 0.3338 0.631
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.0363 0.0686
Brugia malayi Carboxylesterase family protein 0.0164 0.4485 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.4485 0.8478
Loa Loa (eye worm) hypothetical protein 0.0026 0.0314 0.0594
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1027 0.1941
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0106 0.0201
Loa Loa (eye worm) hypothetical protein 0.005 0.1027 0.1941
Loa Loa (eye worm) hypothetical protein 0.0149 0.4026 0.761
Brugia malayi Carboxylesterase family protein 0.0028 0.0363 0.0809
Loa Loa (eye worm) hypothetical protein 0.0019 0.0106 0.0201
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0363 0.0686
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0106 0.0201
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Echinococcus granulosus dna polymerase eta 0.0019 0.0106 0.0201
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.0363 0.0686
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.061 0.0793
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.061 0.0793
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Giardia lamblia Thioredoxin reductase 0.0143 0.3844 0.3778
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0071 0.1669 0.3155
Echinococcus multilocularis lamin 0.0026 0.0314 0.0594
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0143 0.3844 0.4544
Echinococcus granulosus TRP transient receptor potential channel 0.0071 0.1669 0.3155
Echinococcus multilocularis short transient receptor potential channel 6 0.0126 0.3338 0.631
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.8331 0.8314
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Echinococcus multilocularis muscleblind protein 1 0.0149 0.4026 0.761
Echinococcus multilocularis musashi 0.0026 0.0314 0.0594
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.061 0.1152
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.0363 0.0686
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0098 0.2505 0.2425
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.061 0.0793
Echinococcus granulosus lamin 0.0026 0.0314 0.0594
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.3827 0.586
Echinococcus granulosus dna polymerase kappa 0.0019 0.0106 0.0201
Echinococcus granulosus acetylcholinesterase 0.0164 0.4485 0.8478
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.061 0.1152
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Loa Loa (eye worm) hypothetical protein 0.0071 0.1669 0.3155
Loa Loa (eye worm) carboxylesterase 0.0028 0.0363 0.0686
Echinococcus multilocularis acetylcholinesterase 0.0164 0.4485 0.8478
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.0363 0.0686
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Onchocerca volvulus 0.0028 0.0363 0.1651
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.0363 0.0686
Chlamydia trachomatis thioredoxin reductase 0.0143 0.3844 0.5
Mycobacterium leprae THIOREDOXIN TRXC (TRX) (MPT46) 0.0143 0.3844 1
Onchocerca volvulus 0.0036 0.061 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.6456 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.0363 0.0404
Loa Loa (eye worm) hypothetical protein 0.0028 0.0363 0.0686
Trichomonas vaginalis disulfide oxidoreductase, putative 0.0143 0.3844 0.4544
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.061 0.0612
Trichomonas vaginalis esterase, putative 0.0036 0.061 0.0612
Onchocerca volvulus 0.0028 0.0363 0.1651
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.0363 0.0686
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.061 0.1347
Entamoeba histolytica thioredoxin reductase, putative 0.0143 0.3844 0.3778
Loa Loa (eye worm) hypothetical protein 0.0034 0.0552 0.1043
Loa Loa (eye worm) hypothetical protein 0.0026 0.03 0.0566
Brugia malayi Muscleblind-like protein 0.0149 0.4026 0.8976
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0106 0.0237
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.061 0.0612
Schistosoma mansoni acetylcholinesterase 0.0028 0.0363 0.0686
Mycobacterium ulcerans thioredoxin reductase TrxB2 0.0143 0.3844 1
Brugia malayi beta-lactamase family protein 0.0036 0.061 0.1359
Mycobacterium ulcerans beta-lactamase 0.0036 0.061 0.1347
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.0363 0.0686
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.0363 0.0312
Loa Loa (eye worm) hypothetical protein 0.0164 0.4485 0.8478
Brugia malayi intermediate filament protein 0.0026 0.0314 0.07
Echinococcus multilocularis transient receptor potential gamma protein 0.019 0.529 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.061 0.1152
Brugia malayi beta-lactamase family protein 0.0036 0.061 0.1359
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.3827 0.9954
Schistosoma mansoni intermediate filament proteins 0.0026 0.0314 0.0594
Echinococcus granulosus intermediate filament protein 0.0026 0.0314 0.0594
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.0363 0.0686
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Schistosoma mansoni transient receptor potential channel 4 0.019 0.529 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.061 0.1347
Loa Loa (eye worm) beta-lactamase 0.0036 0.061 0.1152
Entamoeba histolytica hypothetical protein 0.0098 0.2505 0.2425
Echinococcus granulosus acetylcholinesterase 0.0164 0.4485 0.8478
Loa Loa (eye worm) hypothetical protein 0.0149 0.4026 0.761
Loa Loa (eye worm) hypothetical protein 0.0036 0.061 0.1152
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.8331 1
Brugia malayi hypothetical protein 0.0028 0.0363 0.0809
Wolbachia endosymbiont of Brugia malayi thioredoxin reductase 0.0143 0.3844 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.4485 0.8478
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1027 0.2289
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0314 0.07
Schistosoma mansoni hypothetical protein 0.0034 0.0552 0.1043
Echinococcus multilocularis acetylcholinesterase 0.0164 0.4485 0.8478

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.806 Inhibition against Acetylcholinesterase (AChE) ChEMBL. 8558505
IC50 (binding) = 64 nM In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate. ChEMBL. 1469686
IC50 (binding) = 64 nM In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate. ChEMBL. 1469686
IC50 (binding) = 64 nM Inhibition of AChE ChEMBL. 20053484
Log IC50 (binding) = 1.806 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.