Detailed information for compound 1811833

Basic information

Technical information
  • TDR Targets ID: 1811833
  • Name: 10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]prop yl]-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8 -a][1,3]diazepine-2,4-dione
  • MW: 481.591 | Formula: C25H35N7O3
  • H donors: 0 H acceptors: 3 LogP: 2.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCN1CCCCn2c1nc1c2c(=O)n(c(=O)n1C)C
  • InChi: 1S/C25H35N7O3/c1-27-22-21(23(33)28(2)25(27)34)32-14-7-6-12-31(24(32)26-22)13-8-11-29-15-17-30(18-16-29)19-9-4-5-10-20(19)35-3/h4-5,9-10H,6-8,11-18H2,1-3H3
  • InChiKey: CIHHVEQKQQLSLK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 10-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
  • 10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL No references
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249

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
Schistosoma mansoni hypothetical protein 0.0521 0.722 1
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0214 0.1199 0.5
Echinococcus multilocularis beta catenin 0.0214 0.1199 1
Loa Loa (eye worm) HMP-2 protein 0.0214 0.1199 1
Echinococcus granulosus beta catenin 0.0214 0.1199 0.1199
Onchocerca volvulus Cirhin homolog 0.0212 0.1171 0.5
Schistosoma mansoni beta-catenin 0.0214 0.1199 0.1661

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.25 Binding affinity to 5-HT2A (unknown origin) ChEMBL. No reference
Ki (binding) = 7.764 Binding affinity to 5-HT1A (unknown origin) ChEMBL. No reference

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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