Compound Detail
CHEMBL61630
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CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL61630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYENLSMHLCNXJT-CYXFISRXSA-N |
9
Targets
28
Activities
3
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.79
ALogP
7
HBA
1
HBD
80.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 17 meas. best 8.14
EC50 8 meas. best 8.23
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.23 | 7.6075 | 5.9 | 4 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.14 | 7.9775 | 7.2 | 4 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.22 | 6.9567 | 60.0 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.13 | 7.13 | 74.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.91 | 6.8433 | 123.0 | 3 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.88 | 6.88 | 131.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.81 | 6.72 | 154.9 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.16 | 6.16 | 691.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.14 | 6.14 | 725.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 5.6 | 5.6 | 2524.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 41.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.7 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 9.65 | nM | Rattus norvegicus |
| Cmax | 10.37 | nM | Rattus norvegicus |
| Fu | 0.852 | - | Homo sapiens |
| Fu | 0.1 | - | Homo sapiens |
| T1/2 | 2.835 | hr | Homo sapiens |
| Tmax | 3.1 | hr | Rattus norvegicus |
| Tmax | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine