Compound Detail
CHEMBL95319
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C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL95319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMVWAWSKLAVOE-RFTKNZGOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.74
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]DADLE from Opioid receptor delta 1 | 11597422 |
| Kappa-type opioid receptor | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]U-69593 from Opioid receptor kappa 1 | 11597422 |
| Mu-type opioid receptor | Ki | = | 7900.0 | nM | 5.1 | Displacement of [3H]DAMGO from Opioid receptor mu 1 | 11597422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597422 | 10.1016/s0960-894x(01)00580-7 | Mu-type opioid receptor | 2 |
| 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