Detailed information for compound 409195

Basic information

Technical information
  • TDR Targets ID: 409195
  • Name: 3-[(7R,8R,9aR)-2-[(4-hydroxyphenyl)methyl]-7, 8-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1 ,2-a]pyrazin-8-yl]phenol
  • MW: 366.497 | Formula: C23H30N2O2
  • H donors: 2 H acceptors: 2 LogP: 4.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)CN1CCN2[C@@H](C1)C[C@@]([C@H](C2)C)(C)c1cccc(c1)O
  • InChi: 1S/C23H30N2O2/c1-17-14-25-11-10-24(15-18-6-8-21(26)9-7-18)16-20(25)13-23(17,2)19-4-3-5-22(27)12-19/h3-9,12,17,20,26-27H,10-11,13-16H2,1-2H3/t17-,20+,23+/m0/s1
  • InChiKey: ITXRIFRTTPJIPH-XTQVGHSUSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(7R,8R,9aR)-2-(4-hydroxybenzyl)-7,8-dimethyl-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, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin 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
Giardia lamblia Rrm3p helicase 0.0513 0.794 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0109 0.1046 0.0901
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0057 0.0159 0.0168
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.0457 0.0484
Onchocerca volvulus 0.0414 0.6261 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0513 0.794 0.8407
Mycobacterium ulcerans hypothetical protein 0.0317 0.4591 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0074 0.0456 0.0383
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0109 0.1046 0.1232
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0513 0.794 0.8407
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0513 0.794 0.8407
Schistosoma mansoni hypothetical protein 0.0513 0.794 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0513 0.794 0.8407
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0085 0.0631 0.0669
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0085 0.0631 0.0669
Loa Loa (eye worm) hypothetical protein 0.0414 0.6261 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0284 0.4043 0.4281
Loa Loa (eye worm) hypothetical protein 0.015 0.1741 0.2691
Entamoeba histolytica hypothetical protein, conserved 0.0513 0.794 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0074 0.0457 0.0383
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0085 0.0631 0.0669
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.0159 0.0105
Brugia malayi hypothetical protein 0.0414 0.6261 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0513 0.794 0.8407
Leishmania major mitochondrial DNA polymerase beta 0.0601 0.9444 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0601 0.9444 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0513 0.794 0.8407
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0085 0.0631 0.0669
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0601 0.9444 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0057 0.0159 0.0083
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0109 0.1046 0.0977
Plasmodium vivax DNA polymerase alpha, putative 0.0088 0.0695 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0513 0.794 1
Trichomonas vaginalis conserved hypothetical protein 0.0513 0.794 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0513 0.794 0.8407
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0513 0.794 0.7924
Loa Loa (eye worm) hypothetical protein 0.0414 0.6261 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0601 0.9444 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0103 0.0947 0.1003
Toxoplasma gondii hypothetical protein 0.0097 0.0844 1
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0074 0.0457 0.0303
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0284 0.4043 0.4281
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0074 0.0456 0.0302
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0284 0.4043 0.4281
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0513 0.794 0.7907
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0088 0.0695 0.7833
Mycobacterium tuberculosis Conserved hypothetical protein 0.0317 0.4591 1
Schistosoma mansoni aldehyde dehydrogenase 0.0057 0.0159 0.0105

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.7 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) = 5.7 nM Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 10 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 10 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 220 nM Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 220 nM Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 270 nM Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 270 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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