Compound Detail
CHEMBL4115338
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C=Cc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4115338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXOUMZNAELVZJJ-YFMBSZHDSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.99
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.17
Ki 4 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.73 | 7.73 | 18.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.76 | 6.76 | 174.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.72 | 6.72 | 188.7 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 5.68 | 5.68 | 2073.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.18 | 5.18 | 6545.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine