Compound Detail
CHEMBL319592
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C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL319592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KALDRDBYYDIPIB-PUJRXAIYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.39
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]DADLE from Opioid receptor delta 1 | 11597422 |
| Mu-type opioid receptor | Ki | = | 4500.0 | nM | 5.35 | Displacement of [3H]DAMGO from Opioid receptor mu 1 | 11597422 |
| Kappa-type opioid receptor | Ki | = | 4500.0 | nM | 5.35 | Displacement of [3H]U-69593 from Opioid receptor kappa 1 | 11597422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Mu-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Delta-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Kappa-type opioid receptor | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Opioid receptors; mu & delta | 1 |
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine