Detailed information for compound 1448782

Basic information

Technical information
  • TDR Targets ID: 1448782
  • Name: [1-[(2-furan-2-ylphenyl)methyl]-4-(oxan-2-ylm ethyl)piperidin-4-yl]methanol
  • MW: 369.497 | Formula: C23H31NO3
  • H donors: 1 H acceptors: 1 LogP: 3.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1(CCN(CC1)Cc1ccccc1c1ccco1)CC1CCCCO1
  • InChi: 1S/C23H31NO3/c25-18-23(16-20-7-3-4-14-26-20)10-12-24(13-11-23)17-19-6-1-2-8-21(19)22-9-5-15-27-22/h1-2,5-6,8-9,15,20,25H,3-4,7,10-14,16-18H2
  • InChiKey: HIKUYHZMMMLRKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-[[2-(2-furyl)phenyl]methyl]-4-(tetrahydropyran-2-ylmethyl)-4-piperidyl]methanol
  • [1-[[2-(2-furyl)phenyl]methyl]-4-(2-tetrahydropyranylmethyl)-4-piperidinyl]methanol
  • [1-[2-(2-furyl)benzyl]-4-(tetrahydropyran-2-ylmethyl)-4-piperidyl]methanol
  • MLS000732278
  • SMR000318086
  • [1-[2-(2-furyl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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 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
Echinococcus granulosus TRP transient receptor potential channel 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
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 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
Schistosoma japonicum Short transient receptor potential channel 5, putative 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
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma 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
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0601 0.9999 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.0827 0.0758
Loa Loa (eye worm) hypothetical protein 0.0117 0.0827 0.0827
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0601 0.9999 1
Schistosoma mansoni transient receptor potential channel 0.0117 0.0827 0.0758
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0263 0.359 0.359
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.0753 0.0684
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0601 0.9999 0.9999
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0263 0.359 0.5
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.0827 0.0758
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0601 0.9999 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0601 0.9999 0.5
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0298 0.4254 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0601 0.9999 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0601 0.9999 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0601 0.9999 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0601 0.9999 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0601 0.9999 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0601 0.9999 0.5
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.0753 0.0684
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0601 0.9999 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0601 0.9999 0.9999
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0601 0.9999 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0601 0.9999 1
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.0827 0.0758
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0601 0.9999 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0601 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0263 0.359 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0601 0.9999 1
Onchocerca volvulus 0.0263 0.359 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.668 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
EC50 (functional) > 92.425 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.425 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.425 uM PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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) 6.3096 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 7.0795 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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.

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