Detailed information for compound 622203

Basic information

Technical information
  • TDR Targets ID: 622203
  • Name: [6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3 ,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphen yl)methanone
  • MW: 447.523 | Formula: C27H29NO5
  • H donors: 0 H acceptors: 1 LogP: 4.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)OCC1c2cc(OC)c(cc2CCN1C(=O)c1cccc(c1)C)OC
  • InChi: 1S/C27H29NO5/c1-18-6-5-7-20(14-18)27(29)28-13-12-19-15-25(31-3)26(32-4)16-23(19)24(28)17-33-22-10-8-21(30-2)9-11-22/h5-11,14-16,24H,12-13,17H2,1-4H3
  • InChiKey: QQKQBPUGBNLURO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_463244
  • EU-0062145

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2c Starlite/ChEMBL References
Rattus norvegicus Ionotropic glutamate receptor NMDA 1/2D 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
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 979 aa 23.7 %
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2c   938 aa 878 aa 27.4 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2c   938 aa 822 aa 23.2 %
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2c   938 aa 933 aa 39.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nmda type glutamate receptor 0.0072 0.5 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0072 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 132 % Activity at rat recombinant GluN1/GluN2D receptor expressed in Xenopus oocytes assessed as potentiation of glycine/glutamate-induced activation at 10 uM by two-electrode voltage clamp technique relative to control ChEMBL. 23627311
Activity (binding) = 171 % Activity at rat recombinant GluN1/GluN2C receptor expressed in Xenopus oocytes assessed as potentiation of glycine/glutamate-induced activation at 10 uM by two-electrode voltage clamp technique relative to control ChEMBL. 23627311
Activity (binding) = 174 % Activity at rat recombinant GluN1/GluN2D receptor expressed in Xenopus oocytes assessed as potentiation of glycine/glutamate-induced activation at 10 uM by two-electrode voltage clamp technique relative to glycine/glutamate ChEMBL. 23627311
Activity (binding) = 211 % Activity at rat recombinant GluN1/GluN2C receptor expressed in Xenopus oocytes assessed as potentiation of glycine/glutamate-induced activation at 10 uM by two-electrode voltage clamp technique relative to glycine/glutamate ChEMBL. 23627311
EC50 (binding) = 5.5 uM Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique ChEMBL. 23627311
EC50 (binding) = 6.2 uM Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of glycine/glutamate-induced activation by two-electrode voltage clamp technique ChEMBL. 23627311

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

No literature references available for this target.

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