Detailed information for compound 220715
Basic information
Technical information
- Name: Unnamed compound
- MW: 502.431 | Formula: C25H31IN2O
-
H donors: 1
H acceptors: 1
LogP: 4.88
Rotable bonds: 4
Rule of 5 violations (Lipinski): 2 - SMILES: Ic1cccc(c1)CN1CC[C@@H]([C@H](C1)N1C2CCC1CC(C2)c1ccccc1)O
- InChi: 1S/C25H31IN2O/c26-21-8-4-5-18(13-21)16-27-12-11-25(29)24(17-27)28-22-9-10-23(28)15-20(14-22)19-6-2-1-3-7-19/h1-8,13,20,22-25,29H,9-12,14-17H2/t20?,22?,23?,24-,25-/m0/s1
- InChiKey: RZXQAOZBWNZIHX-WEWMHOHRSA-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 | sigma non-opioid intracellular receptor 1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 18 (vesicular acetylcholine transporter), member 3 | 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) | hypothetical protein | 0.0445 | 1 | 1 |
| Onchocerca volvulus | Vesicular acetylcholine transporter homolog | 0.0267 | 0.3223 | 1 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 1 | 0.5 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 1 | 0.5 |
| Loa Loa (eye worm) | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.3223 | 0.3223 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0182 | 0 | 0.5 |
| Echinococcus granulosus | vesicular acetylcholine transporter | 0.0267 | 0.3223 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.1708 | 0.1708 |
| Schistosoma mansoni | vesicular acetylcholine transporter | 0.0267 | 0.3223 | 1 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 1 | 0.5 |
| Echinococcus multilocularis | vesicular acetylcholine transporter | 0.0267 | 0.3223 | 1 |
| Brugia malayi | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.3223 | 0.3223 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 14.5 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | = 14.5 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | = 194.5 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 194.5 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 275.1 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) | = 1069 nM | Binding affinity for dopamine transporter was determined in rat striatal membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 1069 nM | Binding affinity for dopamine transporter was determined in rat striatal membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 1967 nM | In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [125I]-NCQ298 displacement. | ChEMBL. | 9397171 |
| Ki (binding) | = 4434 nM | Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane. | ChEMBL. | 9397171 |
| Ki (binding) | = 4434 nM | Binding affinity of the compound for serotonin transporter was determined in rat cortical membrane. | ChEMBL. | 9397171 |
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: CHEMBL126762
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.