Detailed information for compound 172298
Basic information
Technical information
- Name: Unnamed compound
- MW: 357.443 | Formula: C21H27NO4
-
H donors: 1
H acceptors: 2
LogP: 2.06
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCN1CCC23[C@@](C1Cc1c3c(OC)c(cc1)O)(OC)CCC(=O)C2
- InChi: 1S/C21H27NO4/c1-4-10-22-11-9-20-13-15(23)7-8-21(20,26-3)17(22)12-14-5-6-16(24)19(25-2)18(14)20/h4-6,17,24H,1,7-13H2,2-3H3/t17?,20?,21-/m1/s1
- InChiKey: MOUUUMWXJMHUKI-FBPXKMNZSA-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 |
|---|---|---|---|
| Cavia porcellus | Mu opioid receptor | Starlite/ChEMBL | References |
| Homo sapiens | opioid receptor, delta 1 | Starlite/ChEMBL | References |
| Cavia porcellus | Kappa opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | Get druggable targets OG5_139759 | All targets in OG5_139759 |
| Echinococcus granulosus | tm gpcr rhodopsin | Get druggable targets OG5_139759 | All targets in OG5_139759 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ke (binding) | = 4.6 nM | Binding affinity was evaluated by measuring the ability to displace [3H]-DAMGO radioligand binding from Opioid receptor mu 1 in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ke (binding) | = 4.6 nM | Binding affinity was evaluated by measuring the ability to displace [3H]-DAMGO radioligand binding from Opioid receptor mu 1 in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ke (binding) | = 4.67 nM | Binding affinity was evaluated by measuring the ability to displace CI977 radioligand binding from Opioid receptor kappa 1 in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ke (binding) | = 4.67 nM | Binding affinity was evaluated by measuring the ability to displace CI977 radioligand binding from Opioid receptor kappa 1 in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ke (binding) | = 2272 nM | Binding affinity was evaluated by measuring the ability to displace DPDPE radioligand binding from delta opioid receptor in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ke (binding) | = 2272 nM | Binding affinity was evaluated by measuring the ability to displace DPDPE radioligand binding from delta opioid receptor in mouse vas deferens preparation | ChEMBL. | 7636870 |
| Ki (binding) | = 7.29 nM | Binding affinity was evaluated by measuring the ability to displace [3H]-DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes | ChEMBL. | 7636870 |
| Ki (binding) | = 7.29 nM | Binding affinity was evaluated by measuring the ability to displace [3H]-DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes | ChEMBL. | 7636870 |
| Ki (binding) | = 25.4 nM | In vivo binding affinity was evaluated by measuring the ability to displace [3H]-U-69,593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes | ChEMBL. | 7636870 |
| Ki (binding) | = 25.4 nM | In vivo binding affinity was evaluated by measuring the ability to displace [3H]-U-69,593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes | ChEMBL. | 7636870 |
| Ki (binding) | = 25.6 nM | In vivo binding affinity was evaluated by measuring the ability to displace [3H]-DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes | ChEMBL. | 7636870 |
| Ki (binding) | = 25.6 nM | In vivo binding affinity was evaluated by measuring the ability to displace [3H]-DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes | ChEMBL. | 7636870 |
| Selectivity ratio (binding) | = 1 | Selectivity ratio of the compound is the ratio of the binding affinities against kappa and mu opioid receptors. | ChEMBL. | 7636870 |
| Selectivity ratio (binding) | = 494 | Selectivity ratio of the compound is the ratio of the binding affinities against delta and mu opioid receptors. | ChEMBL. | 7636870 |
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: CHEMBL317030
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.