Compound Detail
CHEMBL292521
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CC[C@@H]1CN2CCc3c([nH]c4cccc(O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL292521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIRZCWUQUBSIPF-XZNUVMSOSA-N |
7
Targets
9
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.52
ALogP
5
HBA
2
HBD
74.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.92
EC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 6.67 | 6.67 | 216.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 6.37 | 6.37 | 422.4 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 6.07 | 6.07 | 857.8 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 5.93 | 5.93 | 1177.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.72 | 5.72 | 1882.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.53 | 5.53 | 2951.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 4.51 | 4.51 | 30903.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.4 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.534 | - | Homo sapiens |
| Fu | 0.027 | - | Homo sapiens |
| T1/2 | 3.018 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine