Detailed information for compound 36465

Basic information

Technical information
  • TDR Targets ID: 36465
  • Name: (3aR,7aR)-3-[1-(3,3-diphenylpropyl)piperidin- 4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol -2-one
  • MW: 417.586 | Formula: C27H35N3O
  • H donors: 1 H acceptors: 1 LogP: 5.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N[C@H]2[C@H](N1C1CCN(CC1)CCC(c1ccccc1)c1ccccc1)CCCC2
  • InChi: 1S/C27H35N3O/c31-27-28-25-13-7-8-14-26(25)30(27)23-15-18-29(19-16-23)20-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,23-26H,7-8,13-20H2,(H,28,31)/t25-,26-/m1/s1
  • InChiKey: OQAUWTYZPSDQCA-CLJLJLNGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3aR,7aR)-3-[1-(3,3-diphenylpropyl)-4-piperidyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
  • (3aR,7aR)-3-[1-(3,3-diphenylpropyl)-4-piperidinyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
  • (3aR,7aR)-3-[1-[3,3-di(phenyl)propyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
  • (3aR,7aR)-3-[1-[3,3-di(phenyl)propyl]-4-piperidyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
  • (3aR,7aR)-3-[1-[3,3-di(phenyl)propyl]-4-piperidinyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus methionyl aminopeptidase 2 0.005 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.005 1 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.005 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.005 1 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.005 1 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.005 1 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.005 1 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.005 1 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.005 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.005 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.005 1 0.5
Giardia lamblia Methionine aminopeptidase 0.005 1 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.005 1 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.005 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0029 0 0.5
Leishmania major methionine aminopeptidase 2, putative 0.005 1 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.005 1 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.005 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.005 1 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.005 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Activity on Nociceptin/orphanin FQ (N/OFQ) receptor was determined by GTPgammaS functional assay using recombinant HEK-293 cells ChEMBL. 14980696
Activity (functional) Activity was determined for the compound against the Mu opioid receptor by GTPgammaS functional assay using recombinant HEK-293 cells; PA : Partial antagonist ChEMBL. 14980696
Activity (functional) 0 Activity on Nociceptin/orphanin FQ (N/OFQ) receptor was determined by GTPgammaS functional assay using recombinant HEK-293 cells ChEMBL. 14980696
Activity (functional) 0 Activity was determined for the compound against the Mu opioid receptor by GTPgammaS functional assay using recombinant HEK-293 cells; PA : Partial antagonist ChEMBL. 14980696
Ki (binding) = 27 nM Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK-293 cells ChEMBL. 14980696
Ki (binding) = 27 nM Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK-293 cells ChEMBL. 14980696
Ki (binding) = 437 nM Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK-293 cell membranes was determined using binding assay ChEMBL. 14980696
Ki (binding) = 437 nM Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK-293 cell membranes was determined using binding assay ChEMBL. 14980696

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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