Compound Detail
CHEMBL5862161
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COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)[C@@]3(C)CCN(CC5CC5)[C@H](C4)[C@@H]3C)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5862161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWRIEQXHORQLBO-QOPBYILOSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
6.27
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.85
IC50 1 meas. best 8.96
Ki 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | IC50 | = | 1.1 | nM | 8.96 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | EC50 | = | 1.4 | nM | 8.85 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
Data from ChEMBL 36 via Core Engine