Compound Detail
CHEMBL4110440
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(NC(C)=O)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4110440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVIVIJLVLLLXNW-CLRRHZRJSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.31
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
EC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.82 | 7.82 | 15.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.73 | 6.73 | 188.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.16 | 6.16 | 694.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.02 | 6.02 | 950.6 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.45 | 5.45 | 3521.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.39 | 5.39 | 4096.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine