Detailed information for compound 1261165

Basic information

Technical information
  • TDR Targets ID: 1261165
  • Name: N-[(3-methoxyphenyl)methyl]-3-[1-(oxan-4-yl)p iperidin-3-yl]propanamide
  • MW: 360.49 | Formula: C21H32N2O3
  • H donors: 1 H acceptors: 1 LogP: 2.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C1CCOCC1
  • InChi: 1S/C21H32N2O3/c1-25-20-6-2-4-18(14-20)15-22-21(24)8-7-17-5-3-11-23(16-17)19-9-12-26-13-10-19/h2,4,6,14,17,19H,3,5,7-13,15-16H2,1H3,(H,22,24)
  • InChiKey: DWQCDVIUNKLYSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3-methoxyphenyl)methyl]-3-(1-tetrahydropyran-4-yl-3-piperidyl)propanamide
  • N-[(3-methoxyphenyl)methyl]-3-[1-(4-tetrahydropyranyl)-3-piperidinyl]propanamide
  • N-(3-methoxybenzyl)-3-(1-tetrahydropyran-4-yl-3-piperidyl)propionamide
  • MLS000735654
  • N-(3-methoxybenzyl)-3-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]propanamide
  • SMR000318215

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei trypanothione reductase 0.0046 0.1915 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0088 0.5
Loa Loa (eye worm) TAR-binding protein 0.007 0.3376 0.4833
Schistosoma mansoni hypothetical protein 0.0017 0.0179 0.0092
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1915 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0179 0.0256
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.621 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2056 0.1986
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.5498 0.8837
Loa Loa (eye worm) hypothetical protein 0.0055 0.2469 0.3534
Echinococcus granulosus tar DNA binding protein 0.007 0.3376 0.3318
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3376 0.4833
Brugia malayi RNA binding protein 0.007 0.3376 0.4833
Schistosoma mansoni intermediate filament proteins 0.0027 0.0764 0.0683
Schistosoma mansoni hypothetical protein 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1409 0.2017
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3376 0.4833
Loa Loa (eye worm) hypothetical protein 0.0017 0.0179 0.0256
Toxoplasma gondii thioredoxin reductase 0.0046 0.1915 1
Loa Loa (eye worm) RNA binding protein 0.007 0.3376 0.4833
Schistosoma mansoni hypothetical protein 0.0017 0.0179 0.0092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2056 0.1986
Onchocerca volvulus Huntingtin homolog 0.0128 0.6986 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0179 0.0092
Schistosoma mansoni tar DNA-binding protein 0.007 0.3376 0.3318
Brugia malayi TAR-binding protein 0.007 0.3376 0.4833
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0088 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.0764 0.0683
Brugia malayi hypothetical protein 0.0128 0.6986 1
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0088 0.5
Schistosoma mansoni hypothetical protein 0.0178 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0088 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0179 0.0092
Echinococcus multilocularis geminin 0.0178 1 1
Leishmania major trypanothione reductase 0.0046 0.1915 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.5498 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.621 1
Treponema pallidum NADH oxidase 0.0016 0.0088 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0179 0.0256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2056 0.1986
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2056 0.2943
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1409 0.2017
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0179 0.0092
Plasmodium falciparum thioredoxin reductase 0.0046 0.1915 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2056 0.1986
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2056 0.2943
Schistosoma mansoni tar DNA-binding protein 0.007 0.3376 0.3318
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0088 0.0125
Schistosoma mansoni hypothetical protein 0.0017 0.0179 0.0092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2056 0.1986
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1953 0.1881
Loa Loa (eye worm) hypothetical protein 0.0128 0.6986 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0179 0.0256
Schistosoma mansoni tar DNA-binding protein 0.007 0.3376 0.3318
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0179 0.0092
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0764 0.1094
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0088 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.3376 0.3318
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.5498 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1915 1
Schistosoma mansoni hypothetical protein 0.0017 0.0179 0.0092
Loa Loa (eye worm) glutathione reductase 0.0046 0.1915 0.2742
Plasmodium vivax glutathione reductase, putative 0.0046 0.1915 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0764 0.1094
Brugia malayi glutathione reductase 0.0046 0.1915 0.2742
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2469 0.3534
Schistosoma mansoni hypothetical protein 0.0037 0.1409 0.1333
Echinococcus granulosus GPCR family 2 0.0017 0.0179 0.0092
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0088 0.5
Echinococcus multilocularis tar DNA binding protein 0.007 0.3376 0.3318
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.5498 0.8837
Brugia malayi Thioredoxin reductase 0.0046 0.1915 0.2742
Echinococcus granulosus lamin dm0 0.0027 0.0764 0.0683
Loa Loa (eye worm) hypothetical protein 0.0128 0.6986 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.5498 0.8837
Schistosoma mansoni lamin 0.0027 0.0764 0.0683
Echinococcus granulosus lamin 0.0027 0.0764 0.0683
Onchocerca volvulus Huntingtin homolog 0.0128 0.6986 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0734 0.1051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2056 0.1986
Schistosoma mansoni lamin 0.0027 0.0764 0.0683
Echinococcus granulosus intermediate filament protein 0.0027 0.0764 0.0683
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2469 0.3534
Echinococcus multilocularis GPCR, family 2 0.0017 0.0179 0.0092
Schistosoma mansoni tar DNA-binding protein 0.007 0.3376 0.3318
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2469 0.3534
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0088 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0088 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2056 0.1986
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.621 1
Echinococcus multilocularis musashi 0.0027 0.0764 0.0683
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0764 0.1094
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1953 0.1881
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0764 0.1094
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1915 0.2985
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.621 1
Plasmodium falciparum glutathione reductase 0.0046 0.1915 1
Brugia malayi intermediate filament protein 0.0027 0.0764 0.1094
Echinococcus multilocularis lamin 0.0027 0.0764 0.0683
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1915 0.2742
Mycobacterium tuberculosis Probable reductase 0.0104 0.5498 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 11.6891 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) 18.526 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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
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.

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