Compound Detail
CHEMBL5766191
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C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL5766191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFVWPZJBRDAYII-PNZOPNBPSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
5.99
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.23
IC50 1 meas. best 9.08
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.23 | 9.23 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | EC50 | = | 0.59 | nM | 9.23 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | IC50 | = | 0.84 | nM | 9.08 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
Data from ChEMBL 36 via Core Engine