Detailed information for compound 1763823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.306 | Formula: C14H18N2O
  • H donors: 1 H acceptors: 1 LogP: 1.62 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc2c(c1)C(=O)N1[C@H](C2)CNCC1
  • InChi: 1S/C14H18N2O/c1-2-10-3-4-11-8-12-9-15-5-6-16(12)14(17)13(11)7-10/h3-4,7,12,15H,2,5-6,8-9H2,1H3/t12-/m1/s1
  • InChiKey: HXKWNDDYELCXPF-GFCCVEGCSA-N  


Substructure search Similarity search

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 2B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, 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
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Echinococcus granulosus hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
Echinococcus multilocularis conserved hypothetical protein Get druggable targets OG5_144688 All targets in OG5_144688
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 Protein orai-1 0.6938 1 1
Echinococcus granulosus calcium release activated calcium channel 0.6938 1 1
Echinococcus multilocularis stromal interaction molecule 1 0.1424 0.1228 0.0967
Schistosoma mansoni hypothetical protein 0.0772 0.0191 0.0191
Schistosoma mansoni Protein orai-1 0.6938 1 1
Loa Loa (eye worm) hypothetical protein 0.6938 1 1
Echinococcus multilocularis calcium release activated calcium channel 0.6938 1 1
Echinococcus granulosus stromal interaction molecule 1 0.1424 0.1228 0.0955

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4 nM Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay ChEMBL. 23683593
EC50 (binding) = 28 nM Partial agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay ChEMBL. 23683593
EC50 (functional) = 37 nM Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay ChEMBL. 23683593
Intrinsic activity (binding) = 0.4 Agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as intrinsic activity by FLIPR assay relative to serotonin ChEMBL. 23683593
Intrinsic activity (binding) = 0.8 Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as intrinsic activity by FLIPR assay relative to serotonin ChEMBL. 23683593
Intrinsic activity (binding) = 1 Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as intrinsic activity by FLIPR assay relative to serotonin ChEMBL. 23683593
Ki (binding) = 33 nM Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by Top counting analysis ChEMBL. 23683593
Ki (binding) = 47 nM Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis ChEMBL. 23683593
Ki (binding) = 111 nM Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis ChEMBL. 23683593

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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