Detailed information for compound 408796

Basic information

Technical information
  • TDR Targets ID: 408796
  • Name: 3-[(7R,8R,9aR)-2-(benzenesulfonyl)-7,8-dimeth yl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyr azin-8-yl]phenol
  • MW: 400.534 | Formula: C22H28N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)[C@]1(C)C[C@@H]2CN(CCN2C[C@@H]1C)S(=O)(=O)c1ccccc1
  • InChi: 1S/C22H28N2O3S/c1-17-15-23-11-12-24(28(26,27)21-9-4-3-5-10-21)16-19(23)14-22(17,2)18-7-6-8-20(25)13-18/h3-10,13,17,19,25H,11-12,14-16H2,1-2H3/t17-,19+,22+/m0/s1
  • InChiKey: DURCUCHTGHHYHU-LRXVAGHRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(7R,8R,9aR)-7,8-dimethyl-2-(phenylsulfonyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
  • 3-[(7R,8R,9aR)-2-besyl-7,8-dimethyl-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
  • 3-[(7R,8R,9aR)-7,8-dimethyl-2-phenylsulfonyl-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, delta 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 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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0909 0.2923 0.2923
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.2612 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0909 0.2923 0.2923
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0909 0.2923 0.2923
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0367 0.0669 0.0669
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.1236 0.4281 0.4281
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0909 0.2923 0.2923
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0367 0.0669 0.0669
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0909 0.2923 0.2923
Mycobacterium ulcerans hypothetical protein 0.1376 0.4861 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.0383 0.0736 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.1236 0.4281 0.4281
Loa Loa (eye worm) hypothetical protein 0.065 0.1843 0.5
Giardia lamblia Rrm3p helicase 0.0909 0.2923 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0367 0.0669 0.0669
Schistosoma mansoni hypothetical protein 0.0909 0.2923 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0448 0.1003 0.1003
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0909 0.2923 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0383 0.0736 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0909 0.2923 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0909 0.2923 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.2612 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0909 0.2923 1
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.1764 0.3618
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.1764 0.3618
Toxoplasma gondii hypothetical protein 0.0421 0.0893 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0909 0.2923 0.2923
Trichomonas vaginalis conserved hypothetical protein 0.0909 0.2923 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.065 0.1843 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.2612 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.1376 0.4861 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0367 0.0669 0.0669
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.1236 0.4281 0.4281
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0909 0.2923 0.2923

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 140 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) = 140 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) = 34 % Inhibition of [3H]diprenorphine binding to human cloned kappa opioid receptor expressed in CHO cells at 10 uM ChEMBL. 17149859
Inhibition (binding) = 34 % Inhibition of [3H]diprenorphine binding to human cloned kappa opioid receptor expressed in CHO cells at 10 uM ChEMBL. 17149859
Ki (binding) = 210 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 210 nM Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 1700 nM Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells ChEMBL. 17149859
Ki (binding) = 1700 nM Displacement of [3H]diprenorphine from human cloned delta 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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