Compound Detail
CHEMBL4108017
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(F)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4108017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMVWSQOJKZZWCI-VTPACTEHSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.27
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.82
Ki 4 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.94 | 7.94 | 11.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.18 | 7.18 | 66.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.71 | 6.71 | 194.9 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 6.58 | 6.58 | 261.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.48 | 6.48 | 330.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine