Compound Detail
CHEMBL299031
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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 | CHEMBL299031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LELBFTMXCIIKKX-QVRQZEMUSA-N |
20
Targets
37
Activities
2
Assay Types
22
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 | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 27 meas. best 8.14
EC50 10 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.31 | 7.076 | 0.5 | 5 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.14 | 8.0567 | 7.2 | 3 |
| Unchecked CHEMBL612545 | Ki | 7.22 | 7.015 | 60.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.22 | 7.22 | 60.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.91 | 6.435 | 123.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.79 | 6.7367 | 161.0 | 3 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.7 | 6.405 | 198.0 | 2 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 6.69 | 6.69 | 203.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.64 | 6.64 | 231.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.0 | 6.0 | 1011.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.63 | 5.63 | 2320.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.33 | 5.33 | 4720.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.32 | 5.32 | 4770.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.3 | 5.3 | 5010.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.26 | 5.26 | 5480.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.23 | 5.23 | 5880.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.03 | 5.03 | 9290.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 479.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1306.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 849.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 31.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 21.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 280.8 | nM | Rattus norvegicus |
| Cmax | 160.1 | nM | Rattus norvegicus |
| Fu | 0.307 | - | Homo sapiens |
| Fu | 0.02 | - | Homo sapiens |
| Ke | 0.12 | L/hr | Rattus norvegicus |
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 0.125 | hr | Homo sapiens |
| T1/2 | 0.09833 | hr | Mus musculus |
| T1/2 | 0.225 | hr | Mus musculus |
| T1/2 | 0.6233 | hr | Homo sapiens |
| T1/2 | 0.5967 | hr | Mus musculus |
| T1/2 | 0.4067 | hr | Mus musculus |
| T1/2 | 0.42 | hr | Mus musculus |
| Tmax | 3.1 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Vd | 8.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine