Detailed information for compound 1339323

Basic information

Technical information
  • TDR Targets ID: 1339323
  • Name: [4-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin -4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
  • MW: 420.544 | Formula: C26H32N2O3
  • H donors: 0 H acceptors: 1 LogP: 4.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1ccccc1CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
  • InChi: 1S/C26H32N2O3/c1-2-19-30-25-8-4-3-7-22(25)20-27-17-13-24(14-18-27)31-23-11-9-21(10-12-23)26(29)28-15-5-6-16-28/h2-4,7-12,24H,1,5-6,13-20H2
  • InChiKey: VOFNQVNWVPVNBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[[1-[(2-allyloxyphenyl)methyl]-4-piperidyl]oxy]phenyl]-pyrrolidin-1-yl-methanone
  • [4-[[1-[(2-allyloxyphenyl)methyl]-4-piperidinyl]oxy]phenyl]-1-pyrrolidinylmethanone
  • [4-[[1-(2-allyloxybenzyl)-4-piperidyl]oxy]phenyl]-pyrrolidin-1-yl-methanone
  • [4-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-yl-methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.003 0.0548 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.9504 0.976
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6022 0.6184
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0221 0.9738 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1064 0.1092
Loa Loa (eye worm) hypothetical protein 0.0041 0.1064 0.1092
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1981 0.2034
Schistosoma mansoni hypothetical protein 0.0041 0.1064 0.1191
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0548 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.6022 0.6184
Schistosoma mansoni hypothetical protein 0.0205 0.8931 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6022 0.6184
Echinococcus multilocularis geminin 0.0205 0.8931 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1981 0.2034
Brugia malayi nuclear hormone receptor 0.0221 0.9738 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0548 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0548 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.8931 1
Brugia malayi hypothetical protein 0.002 0.0029 0.003
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0548 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1981 0.2034
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0548 0.5
Brugia malayi hypothetical protein 0.003 0.0548 0.0563
Loa Loa (eye worm) hypothetical protein 0.003 0.0548 0.0563
Echinococcus granulosus geminin 0.0205 0.8931 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0548 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1981 0.2034
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0548 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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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