Detailed information for compound 947787

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.531 | Formula: C25H30N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.03 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1CCN(CC1)CCCCNC(=O)c1ncc2c(c1)cccc2
  • InChi: 1S/C25H30N4O2/c1-31-23-10-6-9-22(18-23)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-17-20-7-2-3-8-21(20)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30)
  • InChiKey: VJMYWLHHQXMODZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.1775 1 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.1775 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.1775 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.1775 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1775 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.1775 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.1775 1 0.5
Schistosoma mansoni sodium-bile acid cotransporter 0.1055 0.3179 0.3179
Echinococcus granulosus sodium bile acid cotransporter 0.1775 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.1775 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.9 nM Binding affinity to 5HT1A receptor (unknown origin) ChEMBL. 25343529
Ki (binding) = 9.4 nM Binding affinity to dopamine D3 receptor (unknown origin) ChEMBL. 25343529
Ki (binding) = 33 nM Binding affinity to 5HT2A receptor (unknown origin) ChEMBL. 25343529
Ki (binding) = 190 nM Binding affinity to 5HT2C receptor (unknown origin) ChEMBL. 25343529
Ki (binding) > 1000 nM Binding affinity to dopamine D2 receptor (unknown origin) ChEMBL. 25343529
MED (ADMET) = 10 mg kg-1 Effect on spontaneous exploratory locomotor activity in sc dosed NMRI mouse measured for 30 mins with activity counts each 5 mins ChEMBL. 25343529

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.