Compound Detail
CHEMBL611704
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CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL611704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYMLAPSSCTYSTC-IBURTVSXSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.18
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.49 | 8.395 | 3.2 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.54 | 6.07 | 290.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 9.6 | nM | Mus musculus |
| Ke | 96.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.2 | nM | 8.49 | Antagonist activity of compound on SNC 80 stimulated [35S]GTP-gamma-S binding to... | 11311071 |
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]DADLE at delta-opioid receptor | 11311071 |
| Mu-type opioid receptor | Ki | = | 290.0 | nM | 6.54 | Antagonist activity of compound on DAMGO stimulated [35S]GTP-gamma-S binding to ... | 11311071 |
| Mu-type opioid receptor | Ki | = | 2500.0 | nM | 5.6 | Displacement of [3H]DAMGO at mu-opioid receptor | 11311071 |
| Kappa-type opioid receptor | Ki | = | 3000.0 | nM | 5.52 | Displacement of [3H]U-69593 at opioid receptor kappa 1 | 11311071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311071 | 10.1021/jm000511w | Unchecked | 4 |
| 11311071 | 10.1021/jm000511w | Mu-type opioid receptor | 2 |
| 11311071 | 10.1021/jm000511w | Delta-type opioid receptor | 2 |
| 11311071 | 10.1021/jm000511w | Kappa-type opioid receptor | 2 |
| 11311071 | 10.1021/jm000511w | Mus musculus | 2 |
| 11311071 | 10.1021/jm000511w | Cavia porcellus | 2 |
| 11311071 | 10.1021/jm000511w | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine