Compound Detail
CHEMBL4848517
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C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4848517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGZKIGWXPPFMRG-CYSPOEIOSA-N |
10
Targets
17
Activities
3
Assay Types
8
PK Parameters
18
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.60
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 13 meas. best 7.7
EC50 2 meas. best 5.45
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.7 | 7.39 | 20.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.5 | 7.32 | 32.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.39 | 6.39 | 410.0 | 2 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 6.18 | 6.18 | 665.7 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.09 | 6.09 | 815.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.06 | 6.06 | 870.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 6.05 | 6.05 | 883.3 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.75 | 5.75 | 1770.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.59 | 5.59 | 2560.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.47 | 5.47 | 3395.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 5.45 | 5.45 | 3586.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 5.03 | 5.03 | 9384.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 235.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 88.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 13.37 | nM | Rattus norvegicus |
| Cmax | 5.044 | nM | Rattus norvegicus |
| Ke | 0.08 | L/hr | Rattus norvegicus |
| Tmax | 0.1667 | hr | Rattus norvegicus |
| Tmax | 0.08333 | hr | Rattus norvegicus |
| Vd | 71.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine