Compound Detail
CHEMBL3339381
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O=C(NCc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
Basic Information
| ChEMBL ID | CHEMBL3339381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQCZRKVLDBJORC-KLGLPFMUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
1.98
ALogP
6
HBA
4
HBD
94.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes witho... | 25283554 |
| Kappa-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum | 25283554 |
| Delta-type opioid receptor | Ki | = | 0.45 | nM | 9.35 | Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes wi... | 25283554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Mu-type opioid receptor | 1 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Delta-type opioid receptor | 1 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Kappa-type opioid receptor | 1 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine