Compound Detail
CHEMBL511621
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NC(=O)c1ccc2c3c1O[C@H]1CCC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL511621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCCCNPNAGFNEMJ-VAKZPMALSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
1.74
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.6
IC50 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells a... | 19282177 |
| Kappa-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19282177 |
| Mu-type opioid receptor | IC50 | = | 54.0 | nM | 7.27 | Antagonist activity against human mu opioid receptor expressed in CHO cells asse... | 19282177 |
| Delta-type opioid receptor | Ki | = | 630.0 | nM | 6.2 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19282177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Mu-type opioid receptor | 4 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Unchecked | 2 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Kappa-type opioid receptor | 1 |
| 19282177 | 10.1016/j.bmcl.2009.02.078 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine