Detailed information for compound 66420
Basic information
Technical information
- TDR Targets ID: 66420
- Name: 4-[[1-[(2-iodophenyl)methyl]piperidin-4-yl]me thoxy]benzonitrile
- MW: 432.298 | Formula: C20H21IN2O
-
H donors: 0
H acceptors: 1
LogP: 4.54
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1ccc(cc1)OCC1CCN(CC1)Cc1ccccc1I
- InChi: 1S/C20H21IN2O/c21-20-4-2-1-3-18(20)14-23-11-9-17(10-12-23)15-24-19-7-5-16(13-22)6-8-19/h1-8,17H,9-12,14-15H2
- InChiKey: XAHYECGAUPDIGA-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[[1-[(2-iodophenyl)methyl]-4-piperidyl]methoxy]benzonitrile
- 4-[[1-[(2-iodophenyl)methyl]-4-piperidinyl]methoxy]benzonitrile
- 4-[[1-[(2-iodophenyl)methyl]piperidin-4-yl]methoxy]benzenecarbonitrile
- 4-[[1-(2-iodobenzyl)-4-piperidyl]methoxy]benzonitrile
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Sigma opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | FTZ F1 alpha | 0.0111 | 0.1836 | 0.5705 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0111 | 0.1836 | 0.2009 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0111 | 0.1836 | 0.1836 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 0.3219 | 1 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0 | 0.5 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 1 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.4687 | 0.3492 |
| Echinococcus granulosus | FTZ F1 alpha | 0.041 | 0.9141 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0081 | 0.1102 | 0.3424 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0111 | 0.1836 | 0.1836 |
| Echinococcus granulosus | geminin | 0.0167 | 0.3219 | 0.3521 |
| Entamoeba histolytica | hypothetical protein | 0.0035 | 0 | 0.5 |
| Echinococcus multilocularis | geminin | 0.0167 | 0.3219 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0167 | 0.3219 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0111 | 0.1836 | 0.5705 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0111 | 0.1836 | 0.5705 |
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 9.24 nM | In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes | ChEMBL. | 9171875 |
| Ki (binding) | = 9.24 nM | In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H]-(+)-pentazocine from guinea pig membranes | ChEMBL. | 9171875 |
| Ki (binding) | = 93.6 nM | In vitro for binding affinity at sigma-2 receptor by measuring its ability to displace [3H]-DTG from guinea pig membranes | ChEMBL. | 9171875 |
| Ki (binding) | > 1000 nM | In Vitro binding affinity for 5-hydroxytryptamine 2 receptor | ChEMBL. | 9171875 |
| logP (ADMET) | = 4.3 | Partition coefficient (logP) | ChEMBL. | 9171875 |
| Ratio (binding) | = 10.13 | Ki ratio measured as Ki of sigma-2 receptor to that of sigma-1 receptor. | ChEMBL. | 9171875 |
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: CHEMBL44988
- PubChem: 10694020
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.