Detailed information for compound 1565975
Basic information
Technical information
- Name: Unnamed compound
- MW: 441.95 | Formula: C24H28ClN3O3
-
H donors: 1
H acceptors: 2
LogP: 3.63
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1N2CCCC2C(=O)N1Cc1cccc(c1)CNCC1CCc2c(O1)cccc2.Cl
- InChi: 1S/C24H27N3O3.ClH/c28-23-21-8-4-12-26(21)24(29)27(23)16-18-6-3-5-17(13-18)14-25-15-20-11-10-19-7-1-2-9-22(19)30-20;/h1-3,5-7,9,13,20-21,25H,4,8,10-12,14-16H2;1H
- InChiKey: RGEBESHEYBWJCC-UHFFFAOYSA-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 |
|---|---|---|---|
| Rattus norvegicus | Serotonin 3a (5-HT3a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 2a (5-HT2a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1a (5-HT1a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 7 (5-HT7) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 4 (5-HT4) receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | histidinol dehydrogenase | 0.3077 | 1 | 0.5 |
| Echinococcus multilocularis | biogenic amine (5HT) receptor | 0.0469 | 0.1055 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0 | 0.5 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0469 | 0.1055 | 1 |
| Mycobacterium tuberculosis | Probable histidinol dehydrogenase HisD (HDH) | 0.3077 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0 | 0.5 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0469 | 0.1055 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 40 nM | Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins | ChEMBL. | 22029386 |
| Ki (binding) | = 42 nM | Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins | ChEMBL. | 22029386 |
| Ki (binding) | > 1000 nM | Displacement of [3H]-5-CT from 5HT7 receptor in Sprague-Dawley albinus rat hyphalamic membranes after 120 mins | ChEMBL. | 22029386 |
| Ki (binding) | > 1000 nM | Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley albinus rat striatal membranes after 30 mins by scintillation counting | ChEMBL. | 22029386 |
| Ki (binding) | > 1000 nM | Displacement of [3H]-LY278584 from 5HT3 receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 30 mins | ChEMBL. | 22029386 |
| Ki (binding) | > 1000 nM | Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley albinus rat frontal cortex membranes after 15 mins | ChEMBL. | 22029386 |
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: CHEMBL1926757
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.