Detailed information for compound 1438383

Basic information

Technical information
  • TDR Targets ID: 1438383
  • Name: N-[(4-methoxyphenyl)methyl]-1-(phenylmethylsu lfonyl)piperidine-4-carboxamide
  • MW: 402.507 | Formula: C21H26N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
  • InChi: 1S/C21H26N2O4S/c1-27-20-9-7-17(8-10-20)15-22-21(24)19-11-13-23(14-12-19)28(25,26)16-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,22,24)
  • InChiKey: ACPHKBCVODHFKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-methoxyphenyl)methyl]-1-(phenylmethylsulfonyl)-4-piperidinecarboxamide
  • 1-(benzylsulfonyl)-N-(4-methoxybenzyl)isonipecotamide
  • D356-0317
  • NCGC00119741-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0233 0.0266 0.0351
Schistosoma mansoni methyltransferase-related 0.028 0.0568 0.0778
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0722 0.3434 0.4526
Mycobacterium tuberculosis Conserved protein 0.028 0.0568 0.0749
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0722 0.3434 0.4526
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0286 0.0606 0.0799
Mycobacterium ulcerans Type I modular polyketide synthase 0.0903 0.461 0.6076
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0961 0.4984 0.625
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0722 0.3434 0.4016
Mycobacterium ulcerans polyketide synthase Pks13 0.1363 0.7587 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0868 0.4379 0.5772
Mycobacterium leprae Probable polyketide synthase Pks1 0.0961 0.4984 0.625
Mycobacterium tuberculosis Polyketide synthase Pks2 0.09 0.459 0.605
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0589 0.2571 0.2773
Brugia malayi AMP-binding enzyme family protein 0.0286 0.0606 0.0349
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0294 0.066 0.0869
Brugia malayi Methyltransferase-like protein 4 0.028 0.0568 0.0311
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.09 0.459 0.605
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0774 0.3771 0.4503
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0233 0.0266 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0903 0.461 0.5711
Mycobacterium ulcerans fatty acid synthase Fas 0.0292 0.0646 0.0851
Mycobacterium ulcerans thioesterase TesA 0.0774 0.3771 0.4971
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0603 0.266 0.5075
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0233 0.0266 0.0351
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4155 1
Onchocerca volvulus Fatty acid synthase homolog 0.1675 0.9606 1
Loa Loa (eye worm) hypothetical protein 0.0495 0.1963 0.2011
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0903 0.461 0.4463
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1119 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4155 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0903 0.461 0.6076
Loa Loa (eye worm) acyl carrier protein 0.0427 0.1523 0.149
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0903 0.461 0.6076
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0903 0.461 0.5711
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0233 0.0266 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1363 0.7587 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0903 0.461 0.6076
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0961 0.4984 0.6569
Mycobacterium ulcerans polyketide synthase 0.0961 0.4984 0.6569
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.1119 1
Onchocerca volvulus 0.1617 0.9232 0.9285
Mycobacterium ulcerans polyketide synthase Pks9 0.0589 0.2571 0.3389
Trichomonas vaginalis conserved hypothetical protein 0.028 0.0568 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1363 0.7587 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0589 0.2571 0.3389
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0469 0.1797 0.3246
Toxoplasma gondii type I fatty acid synthase, putative 0.0661 0.304 0.588
Mycobacterium ulcerans polyketide synthase MbtD 0.0286 0.0606 0.0799
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0961 0.4984 0.6569
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0961 0.4984 0.6569
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0868 0.4379 0.4875
Mycobacterium ulcerans polyketide synthase MbtC 0.0233 0.0266 0.0351
Loa Loa (eye worm) fatty acid synthase 0.0917 0.4695 0.5249
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4155 1
Mycobacterium leprae Polyketide synthase Pks13 0.1363 0.7587 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0961 0.4984 0.6569
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0734 0.3513 0.463
Brugia malayi AMP-binding enzyme family protein 0.0868 0.4379 0.4226
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0903 0.461 0.6076
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0233 0.0266 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0903 0.461 0.6076
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0528 0.2177 0.287
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.1119 1
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0227 0.0226 0.0298
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0292 0.0646 0.0851
Mycobacterium ulcerans polyketide synthase 0.0903 0.461 0.6076
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0667 0.3079 0.4059
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0903 0.461 0.6076
Mycobacterium ulcerans thioesterase 0.0774 0.3771 0.4971
Toxoplasma gondii type I fatty acid synthase, putative 0.0961 0.4984 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0961 0.4984 0.6569
Mycobacterium tuberculosis Probable thioesterase TesA 0.0774 0.3771 0.4971
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1119 1
Mycobacterium tuberculosis Hypothetical protein 0.028 0.0568 0.0749
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0376 0.1189 0.1568
Giardia lamblia Methyltransferase like 2 0.028 0.0568 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0233 0.0266 0.5
Leishmania major hypothetical protein, conserved 0.028 0.0568 0.3548
Loa Loa (eye worm) hypothetical protein 0.1535 0.8703 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0961 0.4984 0.625

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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

No literature references available for this target.

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