Detailed information for compound 137388

Basic information

Technical information
  • TDR Targets ID: 137388
  • Name: N-(1-benzylpiperidin-4-yl)-N-(3,4-dichlorophe nyl)benzamide
  • MW: 439.377 | Formula: C25H24Cl2N2O
  • H donors: 0 H acceptors: 1 LogP: 6.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1ccc(c(c1)Cl)Cl)C1CCN(CC1)Cc1ccccc1)c1ccccc1
  • InChi: 1S/C25H24Cl2N2O/c26-23-12-11-22(17-24(23)27)29(25(30)20-9-5-2-6-10-20)21-13-15-28(16-14-21)18-19-7-3-1-4-8-19/h1-12,17,21H,13-16,18H2
  • InChiKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1-benzyl-4-piperidyl)-N-(3,4-dichlorophenyl)benzamide
  • N-(1-benzyl-4-piperidinyl)-N-(3,4-dichlorophenyl)benzamide
  • N-(3,4-dichlorophenyl)-N-[1-(phenylmethyl)piperidin-4-yl]benzamide
  • N-(3,4-dichlorophenyl)-N-[1-(phenylmethyl)-4-piperidyl]benzamide
  • N-(3,4-dichlorophenyl)-N-[1-(phenylmethyl)-4-piperidinyl]benzamide
  • N-[1-(benzyl)-4-piperidyl]-N-(3,4-dichlorophenyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Cavia porcellus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M3   587 aa 506 aa 34.6 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M3   587 aa 504 aa 26.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CYP4Cod1 0.0109 0.0687 0.0687
Schistosoma mansoni hypothetical protein 0.042 0.3897 0.492
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0123 0.0831 0.0831
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0123 0.0831 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0123 0.0831 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0266 0.2312 0.2919
Schistosoma mansoni ap endonuclease 0.0123 0.0831 0.1049
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0075 0.034 0.4089
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0248 0.2988
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0075 0.034 0.4089
Treponema pallidum exodeoxyribonuclease (exoA) 0.0123 0.0831 1
Trichomonas vaginalis ap endonuclease, putative 0.0123 0.0831 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0262 0.0331
Trichomonas vaginalis ap endonuclease, putative 0.0123 0.0831 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0248 0.2988
Schistosoma mansoni microtubule-associated protein tau 0.081 0.792 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.0262 0.056
Schistosoma mansoni ap endonuclease 0.0123 0.0831 0.1049
Trypanosoma brucei cytochrome P450, putative 0.0109 0.0687 0.827
Schistosoma mansoni thyroid hormone receptor 0.0454 0.4244 0.5359
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.0401 0.0401
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0123 0.0831 0.1049
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0075 0.034 0.4089
Echinococcus multilocularis microtubule associated protein 2 0.081 0.792 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0496 0.4685 0.4685
Loa Loa (eye worm) hypothetical protein 0.1012 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0109 0.0687 0.827
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0123 0.0831 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0075 0.034 0.4089
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0123 0.0831 0.1049
Trypanosoma cruzi cytochrome P450, putative 0.0109 0.0687 0.827
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0123 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.0266 0.2312 0.2312
Echinococcus multilocularis thyroid hormone receptor alpha 0.0454 0.4244 0.5359
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0262 0.3157
Trypanosoma brucei hypothetical protein, conserved 0.0075 0.034 0.4089
Echinococcus granulosus L aminoadipate semialdehyde 0.0266 0.2312 0.2919
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0123 0.0831 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.0262 0.3157
Leishmania major phosphopantetheinyl transferase-like protein 0.0075 0.034 0.4089
Loa Loa (eye worm) cytochrome P450 family protein 0.0109 0.0687 0.0687
Brugia malayi follicle stimulating hormone receptor 0.0496 0.4685 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0109 0.0687 0.827
Loa Loa (eye worm) cytochrome P450 family protein 0.0109 0.0687 0.0687
Loa Loa (eye worm) hypothetical protein 0.0067 0.0255 0.0255
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0123 0.0831 0.5
Onchocerca volvulus 0.0266 0.2312 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0123 0.0831 1
Brugia malayi Cytochrome P450 family protein 0.0081 0.0401 0.0856
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0248 0.2988
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0075 0.034 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0123 0.0831 0.1774
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0248 0.0314
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0123 0.0831 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0248 0.2988
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0123 0.0831 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0216 0.0216
Toxoplasma gondii exonuclease III APE 0.0123 0.0831 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0248 0.2988
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0248 0.0314
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0248 0.2988
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0266 0.2312 0.4935
Echinococcus granulosus microtubule associated protein 2 0.081 0.792 1
Mycobacterium leprae conserved hypothetical protein 0.0075 0.034 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0248 0.0314
Schistosoma mansoni thyroid hormone receptor 0.0454 0.4244 0.5359
Brugia malayi Cytochrome P450 family protein 0.0109 0.0687 0.1467
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.042 0.3897 0.492
Echinococcus multilocularis L aminoadipate semialdehyde 0.0266 0.2312 0.2919
Leishmania major cytochrome p450-like protein 0.0109 0.0687 0.827
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.0262 0.0331
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0248 0.0314
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0262 0.3157
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.042 0.3897 0.492
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0123 0.0831 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0123 0.0831 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0262 0.0331
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0075 0.034 0.4089
Brugia malayi Cytochrome P450 family protein 0.0109 0.0687 0.1467
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.0262 0.3157

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.9 Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria ChEMBL. 12182854
Kd (functional) = 7.8 Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder ChEMBL. 12182854
Kd (functional) = 7.9 Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum ChEMBL. 12182854
Ki (binding) = -8.7 In vitro affinity for muscarinic M3 receptor. ChEMBL. 12182854
Ki (binding) = -7.7 In vitro affinity for muscarinic M2 receptor. ChEMBL. 12182854
Log Ki (binding) = 7.7 In vitro affinity for muscarinic M2 receptor. ChEMBL. 12182854
Log Ki (binding) = 8.7 In vitro affinity for muscarinic M3 receptor. ChEMBL. 12182854
pA2 (functional) = 6.9 Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria ChEMBL. 12182854
pA2 (functional) = 7.8 Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder ChEMBL. 12182854
pA2 (functional) = 7.9 Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum ChEMBL. 12182854

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.

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