Compound Detail
CHEMBL4859858
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4859858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LELBFTMXCIIKKX-CYSPOEIOSA-N |
10
Targets
16
Activities
3
Assay Types
8
PK Parameters
18
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 13 meas. best 7.64
IC50 2 meas. best 5.24
EC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.64 | 7.305 | 23.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.42 | 7.22 | 38.5 | 2 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 6.24 | 6.24 | 578.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.14 | 6.14 | 728.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.88 | 5.88 | 1320.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 5.66 | 5.66 | 2198.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.26 | 5.26 | 5430.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 5.21 | 5.21 | 6225.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.1 | 5.1 | 7947.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 495.1 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 53.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7.277 | nM | Rattus norvegicus |
| Cmax | 7.277 | nM | Rattus norvegicus |
| Ke | 0.13 | L/hr | Rattus norvegicus |
| Tmax | 0.1667 | hr | Rattus norvegicus |
| Tmax | 0.08333 | hr | Rattus norvegicus |
| Vd | 30.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine