Detailed information for compound 1763817
Basic information
Technical information
- Name: Unnamed compound
- MW: 242.316 | Formula: C15H18N2O
-
H donors: 1
H acceptors: 1
LogP: 1.74
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1N2CCNC[C@H]2Cc2c1c(ccc2)C1CC1
- InChi: 1S/C15H18N2O/c18-15-14-11(2-1-3-13(14)10-4-5-10)8-12-9-16-6-7-17(12)15/h1-3,10,12,16H,4-9H2/t12-/m1/s1
- InChiKey: ANCCVNZGJCOSCD-GFCCVEGCSA-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 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 | 0.6206 | 1 | 1 |
| Schistosoma mansoni | Protein orai-1 | 0.6206 | 1 | 1 |
| Echinococcus granulosus | stromal interaction molecule 1 | 0.1262 | 0.1046 | 0.0783 |
| Echinococcus granulosus | calcium release activated calcium channel | 0.6206 | 1 | 1 |
| Echinococcus multilocularis | calcium release activated calcium channel | 0.6206 | 1 | 1 |
| Echinococcus multilocularis | stromal interaction molecule 1 | 0.1262 | 0.1046 | 0.0798 |
| Loa Loa (eye worm) | hypothetical protein | 0.6206 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 64 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 (functional) | = 109 nM | Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay | ChEMBL. | 23683593 |
| EC50 (binding) | > 10000 nM | Agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay | ChEMBL. | 23683593 |
| Intrinsic activity (binding) | = 0.3 | Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as intrinsic activity by FLIPR assay relative to serotonin | ChEMBL. | 23683593 |
| Intrinsic activity (binding) | = 0.9 | Agonist activity at human 5-HT2C receptor expressed in HEK293E cells assessed as intrinsic activity by FLIPR assay relative to serotonin | ChEMBL. | 23683593 |
| Ki (binding) | = 6 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) | = 73 nM | Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis | ChEMBL. | 23683593 |
| Ki (binding) | = 80 nM | Displacement of [125I]DOI from human recombinant 5-HT2C 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.
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
- ChEMBL: CHEMBL2397891
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.