Compound Detail
CHEMBL82576
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CC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL82576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIHASMBCZZCZMC-HZMZCJTDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
1.70
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 640.0 | nM | 6.19 | Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig br... | - |
| Kappa-type opioid receptor | IC50 | = | 5100.0 | nM | 5.29 | Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea p... | - |
| Delta-type opioid receptor | IC50 | = | 7900.0 | nM | 5.1 | Binding to delta opioid receptor by using [3H]DPDPE as radioligand in guinea pig... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80277-8 | Kappa-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)80277-8 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(01)80277-8 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine