Detailed information for compound 442678

Basic information

Technical information
  • TDR Targets ID: 442678
  • Name: propyl 4-(1-benzylimidazol-2-yl)-4-phenylpipe ridine-1-carboxylate
  • MW: 403.517 | Formula: C25H29N3O2
  • H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOC(=O)N1CCC(CC1)(c1ccccc1)c1nccn1Cc1ccccc1
  • InChi: 1S/C25H29N3O2/c1-2-19-30-24(29)27-16-13-25(14-17-27,22-11-7-4-8-12-22)23-26-15-18-28(23)20-21-9-5-3-6-10-21/h3-12,15,18H,2,13-14,16-17,19-20H2,1H3
  • InChiKey: MYVZSNZLGIJIOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • propyl 4-(1-benzylimidazol-2-yl)-4-phenyl-piperidine-1-carboxylate
  • 4-(1-benzyl-2-imidazolyl)-4-phenyl-1-piperidinecarboxylic acid propyl ester
  • propyl 4-phenyl-4-[1-(phenylmethyl)imidazol-2-yl]piperidine-1-carboxylate
  • 4-(1-benzylimidazol-2-yl)-4-phenyl-piperidine-1-carboxylic acid propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni retinoic acid receptor RXR 0.109 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.5494 0.5494
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0078 0 0.5
Brugia malayi steroid hormone receptor 0.0078 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0078 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0078 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0078 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0078 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0078 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0078 0 0.5
Onchocerca volvulus 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0078 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0078 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1048 0.9594 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0078 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.5494 0.5726
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0078 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0 0.5
Brugia malayi ecdysteroid receptor 0.0078 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0078 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0078 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0078 0 0.5
Brugia malayi nuclear hormone receptor 0.0078 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0078 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0078 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0078 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.9 nM Displacement of [3H]DPDPE from cloned human delta opioid receptor ChEMBL. 17512730
Ki (binding) = 2.9 nM Displacement of [3H]DPDPE from cloned human delta opioid receptor ChEMBL. 17512730
Ki (binding) > 465 nM Displacement of [3H]DAMGO from cloned human mu opioid receptor ChEMBL. 17512730
Ki (binding) > 465 nM Displacement of [3H]DAMGO from cloned human mu opioid receptor ChEMBL. 17512730
Ki (binding) > 4652 nM Displacement of [3H]U69593 from cloned human kappa opioid receptor ChEMBL. 17512730
Ki (binding) > 4652 nM Displacement of [3H]U69593 from cloned human kappa opioid receptor ChEMBL. 17512730
Ratio Ki (binding) > 160 Selectivity for delta opioid receptor over mu opioid receptor ChEMBL. 17512730
Ratio Ki (binding) > 1064 Selectivity for delta opioid receptor over kappa opioid receptor ChEMBL. 17512730

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

1 literature reference was collected for this gene.

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