Detailed information for compound 1395345

Basic information

Technical information
  • TDR Targets ID: 1395345
  • Name: N-(4-methylphenyl)-3-[4-(phenylmethyl)piperid in-1-yl]propanamide
  • MW: 336.471 | Formula: C22H28N2O
  • H donors: 1 H acceptors: 1 LogP: 4.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C)CCN1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C22H28N2O/c1-18-7-9-21(10-8-18)23-22(25)13-16-24-14-11-20(12-15-24)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H,23,25)
  • InChiKey: SGSVTCJUBQIDLH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-methylphenyl)-3-[4-(phenylmethyl)-1-piperidyl]propanamide
  • N-(4-methylphenyl)-3-[4-(phenylmethyl)-1-piperidinyl]propanamide
  • 3-[4-(benzyl)-1-piperidyl]-N-(4-methylphenyl)propionamide
  • 3-(4-benzyl-1-piperidinyl)-N-(4-methylphenyl)propanamide
  • MLS001164568
  • SMR000497719

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0086 0.1297 0.4095
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0147 0.3126 0.3107
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.0031 0.0011
Loa Loa (eye worm) hypothetical protein 0.0044 0.0031 0.0008
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.105 0.3299
Trypanosoma cruzi p450 reductase, putative 0.0086 0.1297 0.1272
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0086 0.1297 0.1272
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0147 0.3126 1
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0031 0.0003
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0147 0.3126 1
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.2241 0.2241
Trichomonas vaginalis sulfite reductase, putative 0.0086 0.1297 0.4095
Leishmania major dihydroorotate dehydrogenase 0.0376 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0376 1 1
Schistosoma mansoni transient receptor potential channel 0.0117 0.2241 0.2241
Onchocerca volvulus 0.0182 0.42 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0376 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0376 1 1
Leishmania major cytochrome P450 reductase, putative 0.0076 0.1004 0.0979
Loa Loa (eye worm) FAD binding domain-containing protein 0.0053 0.0312 0.0681
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0076 0.1004 0.315
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0086 0.1297 0.1272
Giardia lamblia Nitric oxide synthase, inducible 0.0076 0.1004 0.5
Leishmania major p450 reductase, putative 0.0086 0.1297 0.1272
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.2124 0.6765
Brugia malayi hypothetical protein 0.0182 0.42 0.4184
Schistosoma mansoni dihydroorotate dehydrogenase 0.0376 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0086 0.1297 0.4095
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.0028
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0147 0.3126 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0086 0.1297 0.1272
Schistosoma mansoni cytochrome P450 reductase 0.0086 0.1297 0.1297
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0376 1 1
Brugia malayi flavodoxin family protein 0.0086 0.1297 0.1272
Echinococcus multilocularis methionine synthase reductase 0.0053 0.0312 0.0917
Toxoplasma gondii ABC1 family protein 0.0043 0.0028 0.0028
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0086 0.1297 0.1272
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0376 1 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0376 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0376 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0147 0.3126 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0376 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0053 0.0312 0.0312
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0147 0.3126 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0147 0.3126 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0086 0.1297 0.1272
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0147 0.3126 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.0031 0.0011
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.2241 0.7144
Loa Loa (eye worm) hypothetical protein 0.0182 0.42 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7061 0.7053
Schistosoma mansoni transient receptor potential channel 0.0078 0.105 0.105
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0086 0.1297 0.1272
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.105 0.3299
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0147 0.3126 1
Chlamydia trachomatis sulfite reductase 0.0053 0.0312 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0086 0.1297 0.3041
Brugia malayi Zinc finger, C2H2 type family protein 0.0147 0.3126 0.3107
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0086 0.1297 0.1272
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.2124 0.6765
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0147 0.3126 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0086 0.1297 0.1272
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.0028
Plasmodium falciparum dihydroorotate dehydrogenase 0.0376 1 1
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.2241 0.7144
Brugia malayi FAD binding domain containing protein 0.0053 0.0312 0.0285
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0086 0.1297 0.4095
Brugia malayi FAD binding domain containing protein 0.0086 0.1297 0.1272
Loa Loa (eye worm) hypothetical protein 0.0117 0.2241 0.5305
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0376 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0086 0.1297 0.4095
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0376 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0147 0.3126 1
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.105 0.3299
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0086 0.1297 0.1272
Giardia lamblia Hypothetical protein 0.0076 0.1004 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0076 0.1004 0.0979
Loa Loa (eye worm) hypothetical protein 0.0086 0.1297 0.3041
Echinococcus granulosus methionine synthase reductase 0.0053 0.0312 0.0917
Schistosoma mansoni NADPH flavin oxidoreductase 0.0043 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0074 0.0933 0.2168
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.105 0.3299
Schistosoma mansoni transient receptor potential channel 0.0078 0.105 0.105
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0086 0.1297 0.1272
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0147 0.3126 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0376 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.0667 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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.

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