Detailed information for compound 331802
Basic information
Technical information
- TDR Targets ID: 331802
- Name: (2R,6S)-1,1-dimethyl-2,6-diphenethylpiperidin -1-ium iodide
- MW: 449.411 | Formula: C23H32IN
-
H donors: 0
H acceptors: 0
LogP: 6.74
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: C[N+]1(C)[C@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1.[I-]
- InChi: 1S/C23H32N.HI/c1-24(2)22(18-16-20-10-5-3-6-11-20)14-9-15-23(24)19-17-21-12-7-4-8-13-21;/h3-8,10-13,22-23H,9,14-19H2,1-2H3;1H/q+1;/p-1/t22-,23+;
- InChiKey: KXFKNDDGDPGMGK-ZJXXCOCUSA-M
Network
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Synonyms
- (2R,6S)-1,1-dimethyl-2,6-diphenethyl-piperidin-1-ium iodide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Neuronal acetylcholine receptor protein alpha-7 subunit | Starlite/ChEMBL | References |
| Rattus norvegicus | Synaptic vesicular amine 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) | hypothetical protein | 0.0109 | 0.0445 | 0.0445 |
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.0109 | 0.0445 | 0.3759 |
| Brugia malayi | Abnormal catecholamine distribution protein 1 | 0.0228 | 0.1183 | 0.1183 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.0554 | 0.3216 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0533 | 0.0533 |
| Onchocerca volvulus | 0.0123 | 0.0533 | 0.0533 | |
| Onchocerca volvulus | 0.0123 | 0.0533 | 0.0533 | |
| Schistosoma mansoni | netrin receptor unc5 | 0.0108 | 0.0439 | 0.371 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0123 | 0.0533 | 0.4501 |
| Echinococcus multilocularis | synaptic vesicular amine transporter | 0.0228 | 0.1183 | 0.368 |
| Echinococcus multilocularis | Ankyrin | 0.0109 | 0.0445 | 0.1383 |
| Schistosoma mansoni | hypothetical protein | 0.0108 | 0.0439 | 0.371 |
| Echinococcus granulosus | synaptic vesicular amine transporter | 0.0228 | 0.1183 | 0.368 |
| Echinococcus multilocularis | ankyrin repeat and death domain containing protein | 0.0108 | 0.0439 | 0.1365 |
| Schistosoma mansoni | vesicular amine transporter | 0.0228 | 0.1183 | 1 |
| Loa Loa (eye worm) | immunoglobulin I-set domain-containing protein | 0.0108 | 0.0439 | 0.0439 |
| Onchocerca volvulus | Netrin receptor homolog | 0.0108 | 0.0439 | 0.0439 |
| Echinococcus granulosus | netrin receptor unc 5 | 0.0108 | 0.0439 | 0.1365 |
| Onchocerca volvulus | 0.1642 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0108 | 0.0439 | 0.0439 |
| Echinococcus multilocularis | netrin receptor unc 5 | 0.0108 | 0.0439 | 0.1365 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0108 | 0.0439 | 0.0439 |
| Loa Loa (eye worm) | hypothetical protein | 0.1642 | 1 | 1 |
| Echinococcus granulosus | ankyrin repeat and death domain containing protein | 0.0108 | 0.0439 | 0.1365 |
| Brugia malayi | Protein kinase domain containing protein | 0.0108 | 0.0439 | 0.0439 |
| Brugia malayi | Uncoordinated protein 44 | 0.0108 | 0.0439 | 0.0439 |
| Brugia malayi | Cation transporter family protein | 0.0123 | 0.0533 | 0.0533 |
| Echinococcus granulosus | nuclear factor of activated T cells 5 | 0.0554 | 0.3216 | 1 |
| Brugia malayi | Death domain containing protein | 0.0108 | 0.0439 | 0.0439 |
| Schistosoma mansoni | ankyrin 23/unc44 | 0.0108 | 0.0439 | 0.371 |
| Echinococcus granulosus | Ankyrin | 0.0109 | 0.0445 | 0.1383 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0533 | 0.0533 |
| Echinococcus granulosus | death domain containing protein | 0.0108 | 0.0439 | 0.1365 |
| Onchocerca volvulus | 0.0123 | 0.0533 | 0.0533 | |
| Loa Loa (eye worm) | abnormal catecholamine distribution protein 1 | 0.0228 | 0.1183 | 0.1183 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0123 | 0.0533 | 0.4501 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0424 | 0.0424 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 9.63 uM | Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes | ChEMBL. | 16107155 |
| Ki (binding) | = 9.63 uM | Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes | ChEMBL. | 16107155 |
| Ki (binding) | = 16.5 uM | Inhibition of 5 nM [3H]-DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes | ChEMBL. | 16107155 |
| Ki (binding) | = 16.5 uM | Inhibition of 5 nM [3H]-DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes | ChEMBL. | 16107155 |
| Ki (binding) | = 24.3 uM | Inhibition of 3 nM [3H]-NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes | ChEMBL. | 16107155 |
| Ki (binding) | = 24.3 uM | Inhibition of 3 nM [3H]-NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes | ChEMBL. | 16107155 |
| Ki ratio (binding) | = 0.6 | Ratio of Ki for Nicotinic acetylcholine receptor alpha7 and Vesicular monoamine transporter (VAMT2) | ChEMBL. | 16107155 |
| Ki ratio (binding) | = 1.5 | Ratio of Ki for Nicotinic acetylcholine receptor alpha4-beta2 and Vesicular Monoamine Transporter (VAMT2) | ChEMBL. | 16107155 |
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: CHEMBL190113
- PubChem: 11775264
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.