Compound Detail
CHEMBL611698
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CC(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL611698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWYXZCQCAXCQOR-LJYZBVLISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.57
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 33.0 | nM | 7.48 | Displacement of [3H]DADLE at delta-opioid receptor | 11311071 |
| Kappa-type opioid receptor | Ki | = | 6200.0 | nM | 5.21 | Displacement of [3H]U-69593 at opioid receptor kappa 1 | 11311071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311071 | 10.1021/jm000511w | Unchecked | 2 |
| 11311071 | 10.1021/jm000511w | Mu-type opioid receptor | 1 |
| 11311071 | 10.1021/jm000511w | Delta-type opioid receptor | 1 |
| 11311071 | 10.1021/jm000511w | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine