Detailed information for compound 410033

Basic information

Technical information
  • TDR Targets ID: 410033
  • Name: 3-[(7R,8R,9aR)-7,8-dimethyl-2-[(3-phenoxyphen yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1 ,2-a]pyrazin-8-yl]phenol
  • MW: 442.592 | Formula: C29H34N2O2
  • H donors: 1 H acceptors: 1 LogP: 6.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)[C@]1(C)C[C@@H]2CN(CCN2C[C@@H]1C)Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C29H34N2O2/c1-22-19-31-15-14-30(21-25(31)18-29(22,2)24-9-7-10-26(32)17-24)20-23-8-6-13-28(16-23)33-27-11-4-3-5-12-27/h3-13,16-17,22,25,32H,14-15,18-21H2,1-2H3/t22-,25+,29+/m0/s1
  • InChiKey: OFXDNKVWESBBSG-OMRWSRCMSA-N  

Network

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Synonyms

  • 3-[(7R,8R,9aR)-7,8-dimethyl-2-(3-phenoxybenzyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
  • 3-[(7R,8R,9aR)-7,8-dimethyl-2-[[3-(phenoxy)phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
  • 3-[(7R,8R,9aR)-7,8-dimethyl-2-[3-(phenoxy)benzyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by orthology data
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
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0958 0.9314 0.9314
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0958 0.9314 0.9314
Trichomonas vaginalis conserved hypothetical protein 0.1019 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1019 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0958 0.9314 0.9314
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1019 1 1
Schistosoma mansoni hypothetical protein 0.1019 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.0333 0.0333
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0238 0.1173 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.1019 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.1173 0.5
Brugia malayi DNA polymerase alpha catalytic subunit 0.0141 0.0067 0.5
Giardia lamblia Rrm3p helicase 0.1019 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0453 0.3605 0.3605
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.1019 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1019 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0505 0.4185 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.1019 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.1019 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0453 0.3605 0.3605
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.1019 1 1
Entamoeba histolytica hypothetical protein, conserved 0.1019 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0505 0.4185 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0958 0.9314 0.8928
Toxoplasma gondii hypothetical protein 0.0155 0.0224 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1019 1 1
Plasmodium vivax DNA polymerase alpha, putative 0.0141 0.0067 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.7 nM Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells ChEMBL. 17149859
IC50 (functional) = 9.7 nM Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Inhibition (binding) = 55 % Inhibition of [3H]diprenorphine binding to human cloned delta opioid receptor expressed in CHO cells at 10 uM ChEMBL. 17149859
Inhibition (binding) = 55 % Inhibition of [3H]diprenorphine binding to human cloned delta opioid receptor expressed in CHO cells at 10 uM ChEMBL. 17149859
Ki (binding) = 21 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 21 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 24 nM Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 24 nM Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells ChEMBL. 17149859

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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