Compound Detail
CHEMBL4546925
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CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4546925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LELBFTMXCIIKKX-MYLQJJOTSA-N |
5
Targets
15
Activities
3
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.83
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.26
IC50 4 meas. best 5.38
EC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.41 | 7.41 | 39.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.26 | 6.9233 | 54.5 | 3 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 7.14 | 7.14 | 72.7 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.11 | 7.11 | 78.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.94 | 6.71 | 116.0 | 2 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.19 | 6.19 | 649.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.94 | 5.94 | 1154.3 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 5.87 | 5.87 | 1355.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 4.96 | 4.96 | 10851.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 4.9 | 4.9 | 12562.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 107.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 222.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.9 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 52.95 | nM | Rattus norvegicus |
| Cmax | 59.72 | nM | Rattus norvegicus |
| Fu | 0.276 | - | Homo sapiens |
| Fu | 0.01 | - | Homo sapiens |
| T1/2 | 0.6967 | hr | Homo sapiens |
| Tmax | 1.8 | hr | Rattus norvegicus |
| Tmax | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine