Detailed information for compound 1722962
Basic information
Technical information
- Name: Unnamed compound
- MW: 369.457 | Formula: C21H27N3O3
-
H donors: 1
H acceptors: 1
LogP: 3.03
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)N1CCN(CC1)CCC(c1ccccc1)OC(=O)N
- InChi: 1S/C21H27N3O3/c1-26-19-9-7-18(8-10-19)24-15-13-23(14-16-24)12-11-20(27-21(22)25)17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H2,22,25)
- InChiKey: MYJQZBNYMUUXQI-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 1a (5-HT1a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 2a (5-HT2a) 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 0.1795 | 0.1749 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 0.1795 | 0.5 |
| Mycobacterium tuberculosis | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA | 0.1072 | 0.5649 | 1 |
| Mycobacterium ulcerans | adenosylmethionine-8-amino-7-oxononanoate aminotransferase | 0.1072 | 0.5649 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0161 | 0.0055 | 0.0132 |
| Echinococcus multilocularis | serotonin receptor | 0.0161 | 0.0055 | 0.0132 |
| Echinococcus granulosus | hypothetical protein | 0.0848 | 0.427 | 1 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0161 | 0.0055 | 1 |
| Mycobacterium leprae | PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA | 0.1072 | 0.5649 | 1 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0161 | 0.0055 | 0.0129 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.046 | 0.0407 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 0.1795 | 0.5 |
| Mycobacterium tuberculosis | Probable aminotransferase | 0.1072 | 0.5649 | 1 |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0445 | 0.1795 | 0.1795 |
| Mycobacterium ulcerans | hypothetical protein | 0.1072 | 0.5649 | 1 |
| Trichomonas vaginalis | acetylornithine aminotransferase, putative | 0.1072 | 0.5649 | 0.5 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 0.1795 | 0.5 |
| Echinococcus multilocularis | conserved hypothetical protein | 0.0833 | 0.4182 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5850 nM | BindingDB_Patents: Binding Assay. 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.7) and homogenized, and the homogenate was centrifuged twice at 4 C. at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 0.5 nM [3H]-Ketanserin was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25 C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed. | ChEMBL. | No reference |
| IC50 (binding) | = 5850 nM | BindingDB_Patents: Binding Assay. 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.7) and homogenized, and the homogenate was centrifuged twice at 4 C. at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 0.5 nM [3H]-Ketanserin was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25 C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed. | ChEMBL. | No reference |
| IC50 (binding) | = 19800 nM | BindingDB_Patents: Binding Assay. 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed. | ChEMBL. | No reference |
| IC50 (binding) | = 19800 nM | BindingDB_Patents: Binding Assay. 6-week-old Sprague-Dawley (SD) rats were anesthetized in an ether container for 5 minutes, brains were separated from rats, and cortical regions were then separated from the brains of the rats. The cortical regions of the rats were put into a Tris-HCl buffer solution (50 mM, pH 7.4) and homogenized, and the homogenate was centrifuged twice at 4° C at a rotary speed of 50,000 g to obtain a precipitate (membrane protein). The precipitate was put into a buffer solution, and homogenized, which was used later as a protein source. 2 nM [3H]-8-OH-DPAT was used as a radioactive isotope, and 10 uM serotonin was used to remove non-specific bindings. 25 ul of the compound, 100 ul of an aqueous radioactive isotope solution, and 100 ul of the protein source were put together, and kept at 25° C. for 1 hour. The resulting mixture was filtered with a membrane filter in a 96-well harvester when the 96-well plate reaction was completed. | ChEMBL. | No reference |
| IC50 (binding) | = 1.98 uM | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus | ChEMBL. | 22386241 |
| IC50 (binding) | = 5.85 uM | Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane | ChEMBL. | 22386241 |
| TD50 (ADMET) | = 122.1 mg kg-1 | Neurotoxicity in po dosed mouse by rotarod test | ChEMBL. | 22386241 |
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: CHEMBL2158724
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.