Compound Detail
CHEMBL4112656
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccccc4)[C@@H](C2)NCC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4112656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDYCYWQDIVTVDR-RHRQCQTHSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
4.01
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.65
Ki 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.68 | 7.68 | 20.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.65 | 7.65 | 22.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.86 | 6.86 | 139.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.75 | 6.75 | 175.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.47 | 6.47 | 341.5 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.05 | 6.05 | 884.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.1 | 5.1 | 7890.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine