Detailed information for compound 34424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.472 | Formula: C25H25NO2
  • H donors: 0 H acceptors: 0 LogP: 5.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1c1cccc2c1c1cccc3c1[C@@H](C2)N(C)CC3)OC
  • InChi: 1S/C25H25NO2/c1-26-14-13-16-7-4-9-18-23-17(15-20(26)24(16)18)8-5-10-19(23)25-21(27-2)11-6-12-22(25)28-3/h4-12,20H,13-15H2,1-3H3/t20-/m1/s1
  • InChiKey: CCSCYJFJDDPPKK-HXUWFJFHSA-N  

Network

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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 1A, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Serotonin 7 (5-HT7) receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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 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
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus 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 multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 7 (5-HT7) receptor   448 aa 362 aa 32.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 420 aa 21.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 7 (5-HT7) receptor   448 aa 428 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 422 aa 21.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus sodium:myo inositol cotransporter 0.0855 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0765 0.775 0.775
Echinococcus granulosus biogenic amine 5HT receptor 0.0765 0.775 0.775
Schistosoma mansoni inositol transporter 0.0855 1 1
Schistosoma mansoni inositol transporter 0.0855 1 1
Echinococcus granulosus solute carrier family 5 0.0855 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0855 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0855 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.054 0.207 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0765 0.775 0.775
Brugia malayi follicle stimulating hormone receptor 0.054 0.207 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0855 1 1
Echinococcus multilocularis solute carrier family 5 0.0855 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.9 Binding affinity of the compound towards cloned rat 5-hydroxytryptamine 7 receptor was determined using [3H]-5-HT as radioligand ChEMBL. 14667218
Ki (binding) = 13 nM Displacement of [3H]-5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells ChEMBL. 11311055
Ki (binding) = 13 nM Displacement of [3H]-5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells ChEMBL. 11311055
Ki (binding) = 554 nM Displacement of [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells ChEMBL. 11311055
Ki (binding) = 554 nM Displacement of [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells ChEMBL. 11311055
Ki (binding) = 2030 nM Displacement of [3H]-Raclopride from human dopamine receptor D2A expressed in mouse Ltk cells ChEMBL. 11311055
Ki (binding) = 2030 nM Displacement of [3H]-Raclopride from human dopamine receptor D2A expressed in mouse Ltk cells ChEMBL. 11311055
Log Ki (binding) = 7.9 Binding affinity of the compound towards cloned rat 5-hydroxytryptamine 7 receptor was determined using [3H]-5-HT as radioligand ChEMBL. 14667218
NT (binding) Effect of compound on stimulation of cAMP production in CHO cells expressing rat 5-HT7 receptors at 1, 10, 100 1000 and 10000 nM conc; Not tested ChEMBL. 11311055
NT (binding) 0 Effect of compound on stimulation of cAMP production in CHO cells expressing rat 5-HT7 receptors at 1, 10, 100 1000 and 10000 nM conc; Not tested ChEMBL. 11311055

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

2 literature references were collected for this gene.

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