Compound Detail
CHEMBL2205417
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
Basic Information
| ChEMBL ID | CHEMBL2205417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVLNUKRKZJPSBR-IXZAQLOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
5.66
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.06 | 8.06 | 8.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.48 | 7.48 | 32.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.28 | nM | 8.64 | Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum... | 23103094 |
| Mu-type opioid receptor | Ki | = | 8.62 | nM | 8.06 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes... | 23103094 |
| Delta-type opioid receptor | Ki | = | 32.9 | nM | 7.48 | Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... | 23103094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Unchecked | 2 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Kappa-type opioid receptor | 1 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Delta-type opioid receptor | 1 |
| 23103094 | 10.1016/j.bmcl.2012.09.101 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine