Compound Detail
CHEMBL514693
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COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL514693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKUIBYDTKWHKJU-NVSKSXHLSA-N |
4
Targets
7
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.88
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.4 | 7.4 | 40.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.26 | 6.04 | 550.0 | 3 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.41 | 5.41 | 3911.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 200.0 | nM | - |
| Ke | 333.0 | nM | Cavia porcellus |
| Ke | 167.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.57 | nM | 8.18 | Binding affinity to guinea pig delta opioid receptor | 18637671 |
| Delta-type opioid receptor | Ki | = | 40.0 | nM | 7.4 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Delta-type opioid receptor | Ki | = | 40.0 | nM | 7.4 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 550.0 | nM | 6.26 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 550.0 | nM | 6.26 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 2510.0 | nM | 5.6 | Binding affinity to guinea pig mu opioid receptor | 18637671 |
| Kappa-type opioid receptor | Ki | = | 3911.0 | nM | 5.41 | Binding affinity to guinea pig kappa opioid receptor | 18637671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2160538 | 10.1021/jm00168a028 | Delta-type opioid receptor | 5 |
| 2160538 | 10.1021/jm00168a028 | Mu-type opioid receptor | 5 |
| 2160538 | 10.1021/jm00168a028 | Kappa-type opioid receptor | 5 |
| 18637671 | 10.1021/jm701440h | Unchecked | 3 |
| 18637671 | 10.1021/jm701440h | Rattus norvegicus | 1 |
| 18637671 | 10.1021/jm701440h | Mu-type opioid receptor | 1 |
| 18637671 | 10.1021/jm701440h | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine