Detailed information for compound 923019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.465 | Formula: C23H26N2O
  • H donors: 0 H acceptors: 1 LogP: 3.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Cc2c(N1CC/C=C/CCN1CCc3c(C1)cccc3)cccc2
  • InChi: 1S/C23H26N2O/c26-23-17-20-10-5-6-12-22(20)25(23)15-8-2-1-7-14-24-16-13-19-9-3-4-11-21(19)18-24/h1-6,9-12H,7-8,13-18H2/b2-1+
  • InChiKey: ZTJGIOBVCNIDTE-OWOJBTEDSA-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 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
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
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_133074 All targets in OG5_133074
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
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
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
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
Echinococcus granulosus biogenic amine 5HT receptor 0.046 0.9989 0.9989
Schistosoma mansoni biogenic amine (5HT) receptor 0.046 0.9989 1
Schistosoma mansoni hypothetical protein 0.0401 0.8056 0.8065
Echinococcus multilocularis biogenic amine (5HT) receptor 0.046 0.9989 0.9989
Loa Loa (eye worm) hypothetical protein 0.0153 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0 0.5
Echinococcus multilocularis kinesin family 1 0.0461 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antidepressant activity in C57BL/6J mouse assessed as decrease in the immobility at 1 mg/kg, ip administered as single dose measured for last 4 mins of test by forced swim test relative to vehicle-treated control ChEMBL. 25073094
Activity (functional) Antidepressant activity in C57BL/6J mouse assessed as decrease in the immobility at 10 mg/kg, ip administered as single dose measured for last 4 mins of test by tail suspension method relative to vehicle-treated control ChEMBL. 25073094
Activity (functional) Effect on core body temperature in C57BL/6J mouse at 0.3 to 1 mg/kg, ip administered as single dose ChEMBL. 25073094
Activity (functional) Antidepressant activity in C57BL/6J mouse assessed as decrease in the immobility at 1 mg/kg, ip administered as single dose measured for last 4 mins of test by tail suspension method relative to vehicle-treated control ChEMBL. 25073094
EC50 (binding) = 0.23 uM Agonist activity at human 5-HT7 expressed in HEK-293 cells assessed as increase in cAMP level after 45 mins by HTRF assay ChEMBL. 25073094
Emax (binding) = 21 % Agonist activity at human 5-HT7 expressed in HEK-293 cells assessed as increase in cAMP level after 45 mins by HTRF assay relative to control ChEMBL. 25073094
IC50 (binding) = 2.2 uM Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as inhibition in serotonin-induced increase in cAMP level after 45 mins by HTRF assay ChEMBL. 25073094
Imax (binding) = 81 % Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as inhibition in serotonin-induced increase in cAMP level after 45 mins by HTRF assay relative to control ChEMBL. 25073094
Inhibition (functional) Inhibition of 8-OH-DPAT-induced hypothermia in C57BL/6J mouse assessed as reduction in core body temperature at 1 mg/kg, ip administered 30 mins prior challenge as single dose ChEMBL. 25073094
Inhibition (binding) = -31 % Displacement of [125I]CYP from 5-HT1B (unknown origin) at 1 uM after 120 mins ChEMBL. 25073094
Inhibition (binding) = -10 % Displacement of [125I]sauvagine from CRF1 (unknown origin) at 1 uM after 120 mins ChEMBL. 25073094
Inhibition (binding) = -4 % Displacement of [125I]-2-iodomelatonin from MT1 (unknown origin) at 1 uM after 60 mins ChEMBL. 25073094
Inhibition (binding) = 0 % Displacement of [3H]mesulergine from 5-HT2C (unknown origin) at 1 uM after 120 mins ChEMBL. 25073094
Inhibition (binding) = 14 % Displacement of [3H]imipramine from 5-HT transporter (unknown origin) at 1 uM after 60 mins ChEMBL. 25073094
Inhibition (binding) = 15 % Displacement of [3H]ketanserin from 5-HT2A (unknown origin) at 1 uM after 60 mins ChEMBL. 25073094
Kb (binding) = 84 nM Antagonist activity at human 5-HT7 expressed in HEK-293 cells assessed as dissociation constant after 45 mins by HTRF assay ChEMBL. 25073094
Ki (binding) = 0.7 nM Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry ChEMBL. 25073094
Ki (binding) > 1000 nM Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in CHO-K1 cells after 120 mins by scintillation spectrometry ChEMBL. 25073094

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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