Compound Detail
CHEMBL3916122
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL3916122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHEVLALGAHRXET-BUVWRSTLSA-N |
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
5.14
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.50
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 10.05
EC50 4 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.05 | 9.985 | 0.1 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.92 | 8.87 | 0.1 | 4 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.04 | 7.93 | 9.2 | 2 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.97 | 7.97 | 10.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.83 | 7.83 | 14.7 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.27 | 6.17 | 532.0 | 2 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.79 | 5.79 | 1642.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine