Detailed information for compound 219267
Basic information
Technical information
- Name: Unnamed compound
- MW: 351.457 | Formula: C23H26FNO
-
H donors: 0
H acceptors: 1
LogP: 4.89
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)C(=O)CCCN1C2CCC1CC(C2)c1ccccc1
- InChi: 1S/C23H26FNO/c24-20-10-8-18(9-11-20)23(26)7-4-14-25-21-12-13-22(25)16-19(15-21)17-5-2-1-3-6-17/h1-3,5-6,8-11,19,21-22H,4,7,12-16H2
- InChiKey: LECUUDCCVOYUHG-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 |
|---|---|---|---|
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D2 | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | sigma non-opioid intracellular receptor 1 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 18 (vesicular acetylcholine transporter), member 3 | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D4 | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Homo sapiens | histamine receptor H1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine transporter | 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) | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.2514 | 0.3663 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 0.6864 | 0.5 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 0.6864 | 0.5 |
| Echinococcus multilocularis | vesicular acetylcholine transporter | 0.0267 | 0.2514 | 1 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 0.6864 | 0.5 |
| Echinococcus granulosus | vesicular acetylcholine transporter | 0.0267 | 0.2514 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0182 | 0.0446 | 0.065 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.0446 | 0.065 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.1542 | 0.2247 |
| Schistosoma mansoni | vesicular acetylcholine transporter | 0.0267 | 0.2514 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0182 | 0.0446 | 0.1773 |
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 0.6864 | 1 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0182 | 0.0446 | 0.065 |
| Echinococcus multilocularis | serotonin transporter | 0.0182 | 0.0446 | 0.1773 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0182 | 0.0446 | 0.065 |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0445 | 0.6864 | 0.6717 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.0446 | 0.065 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0182 | 0.0446 | 0.5 |
| Onchocerca volvulus | Vesicular acetylcholine transporter homolog | 0.0267 | 0.2514 | 1 |
| Brugia malayi | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.2514 | 0.2165 |
| Echinococcus granulosus | serotonin transporter | 0.0182 | 0.0446 | 0.1773 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 0.0446 | 0.065 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0182 | 0.0446 | 0.1773 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 15.36 nM | Sigma 2 binding assay was done rat liver membrane,by labelling the binding site with [3H]-DTG (DuPont-NEN) in the presence of [3H]-(+)-pentazocine (100 nM) | ChEMBL. | 9397171 |
| Ki (binding) | = 16.3 nM | In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [125I]-NCQ298 displacement. | ChEMBL. | 9397171 |
| Ki (binding) | = 34.1 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 34.1 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 88.55 nM | Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 88.5500000000007 nM | Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 106 nM | Binding affinity to human cloned 5HT2A receptor | ChEMBL. | 18595716 |
| Ki (binding) | = 124.4 nM | Binding affinity to human cloned dopamine D2 receptor | ChEMBL. | 18595716 |
| Ki (binding) | = 129 nM | Binding affinity for dopamine transporter was determined in rat striatal membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 129 nM | Binding affinity for dopamine transporter was determined in rat striatal membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 176.8 nM | Binding affinity to human cloned dopamine D4 receptor | ChEMBL. | 18595716 |
| Ki (binding) | = 414.4 nM | Binding affinity to human cloned 5HT1A receptor | ChEMBL. | 18595716 |
| Ki (binding) | = 594 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | = 594 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | = 973.5 nM | Binding affinity to human cloned histamine H1 receptor | ChEMBL. | 18595716 |
| Ki (binding) | = 1065 nM | Binding affinity to human cloned 5HT2C receptor | ChEMBL. | 18595716 |
| Log Ki (binding) | = 2.77 | Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle | ChEMBL. | 18324757 |
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: CHEMBL340816
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.