Detailed information for compound 158985
Basic information
Technical information
- TDR Targets ID: 158985
- Name: 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-ylpropyl )-3,4-dimethylpiperidin-4-yl]phenol
- MW: 345.499 | Formula: C20H27NO2S
-
H donors: 2
H acceptors: 2
LogP: 4.05
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1cccc(c1)[C@]1(C)CCN(C[C@@H]1C)CCC(c1cccs1)O
- InChi: 1S/C20H27NO2S/c1-15-14-21(10-8-18(23)19-7-4-12-24-19)11-9-20(15,2)16-5-3-6-17(22)13-16/h3-7,12-13,15,18,22-23H,8-11,14H2,1-2H3/t15-,18?,20+/m0/s1
- InChiKey: ZOGAVQIKTDOCJT-BEHPGTHXSA-N
Network
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Synonyms
- 3-[(3R,4R)-1-[3-hydroxy-3-(2-thienyl)propyl]-3,4-dimethyl-4-piperidyl]phenol
- 3-[(3R,4R)-1-[3-hydroxy-3-(2-thienyl)propyl]-3,4-dimethyl-4-piperidinyl]phenol
- 3-[(3R,4R)-1-(3-hydroxy-3-thiophen-2-yl-propyl)-3,4-dimethyl-piperidin-4-yl]phenol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Mu opioid receptor | Starlite/ChEMBL | References |
| Cavia porcellus | Kappa opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | acetylornithine aminotransferase, putative | 0.032 | 0.5 | 0.5 |
| Mycobacterium tuberculosis | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA | 0.032 | 0.5 | 0.5 |
| Mycobacterium ulcerans | adenosylmethionine-8-amino-7-oxononanoate aminotransferase | 0.032 | 0.5 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.032 | 0.5 | 0.5 |
| Mycobacterium tuberculosis | Probable aminotransferase | 0.032 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AD50 (functional) | = 0.07 mg kg-1 | Antagonism of opioid analgesia using a mouse writhing model to block morphine (2.5 mg/kg) induced mu-opioid receptor (subcutaneously dosed) | ChEMBL. | 8410998 |
| AD50 (functional) | = 0.07 mg kg-1 | Antagonistic activity towards morphine induced mu-opioid receptor by mouse writhing assay at 1.25 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| AD50 (functional) | = 0.07 mg kg-1 | Antagonism of opioid analgesia using a mouse writhing model to block morphine (2.5 mg/kg) induced mu-opioid receptor (subcutaneously dosed) | ChEMBL. | 8410998 |
| AD50 (functional) | = 0.07 mg kg-1 | Antagonistic activity towards morphine induced mu-opioid receptor by mouse writhing assay at 1.25 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| AD50 (functional) | = 0.14 mg kg-1 | Antagonism of opioid analgesia using a mouse writhing model to block U-50,488 (2.5 mg/kg) induced kappa-opioid receptor subcutaneously | ChEMBL. | 8410998 |
| AD50 (functional) | = 0.14 mg kg-1 | Antagonist activity towards U50 488 induced kappa opioid receptor by mouse writhing assay at 2.5 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| AD50 (functional) | = 0.14 mg kg-1 | Antagonism of opioid analgesia using a mouse writhing model to block U-50,488 (2.5 mg/kg) induced kappa-opioid receptor subcutaneously | ChEMBL. | 8410998 |
| AD50 (functional) | = 0.14 mg kg-1 | Antagonist activity towards U50 488 induced kappa opioid receptor by mouse writhing assay at 2.5 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| AD50 (functional) | = 1.4 mg kg-1 | Tested for the antagonism of kappa opioid receptor diuresis at a dose of 0.08 mg/kg subcutaneously | ChEMBL. | 8410998 |
| AD50 (functional) | = 1.4 mg kg-1 | Antagonism of bremazocine induced kappa receptor diuresis in rats at a concentration of 0.08 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| AD50 (functional) | = 1.4 mg kg-1 | Tested for the antagonism of kappa opioid receptor diuresis at a dose of 0.08 mg/kg subcutaneously | ChEMBL. | 8410998 |
| AD50 (functional) | = 1.4 mg kg-1 | Antagonism of bremazocine induced kappa receptor diuresis in rats at a concentration of 0.08 mg/kg subcutaneosly | ChEMBL. | 8410999 |
| ED50 (functional) | = 0.07 mg kg-1 | Tested for concentration required to reduce the food consumption by 20 % subcutaneously | ChEMBL. | 8410999 |
| Ki (binding) | = 0.5 nM | Binding affinity towards mu opioid receptor by displacement of [3H]-NAL from rat brain homogenates | ChEMBL. | 8410998 |
| Ki (binding) | = 0.5 nM | Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates | ChEMBL. | 8410999 |
| Ki (binding) | = 0.5 nM | Binding affinity towards mu opioid receptor by displacement of [3H]-NAL from rat brain homogenates | ChEMBL. | 8410998 |
| Ki (binding) | = 0.5 nM | Binding affinity towards mu-opioid receptor by the displacement of [3H]-Nal in rat brain homogenates | ChEMBL. | 8410999 |
| Ki (binding) | = 11.7 nM | Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue | ChEMBL. | 8410998 |
| Ki (binding) | = 11.7 nM | Binding affinity towards kappa opioid receptor by displacement of [3H]-EKC in guinea pig cortical tissue | ChEMBL. | 8410999 |
| Ki (binding) | = 11.7 nM | Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue | ChEMBL. | 8410998 |
| Ki (binding) | = 11.7 nM | Binding affinity towards kappa opioid receptor by displacement of [3H]-EKC in guinea pig cortical tissue | ChEMBL. | 8410999 |
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: CHEMBL330389
- PubChem: 10337639
Bibliographic References
2 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.