Compound Detail
CHEMBL611697
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C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL611697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQESDYHCPQZRRJ-LJYZBVLISA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.70
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 6 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.92 | 8.625 | 1.2 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.7 | 5.9 | 200.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.13 | 5.775 | 740.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 8.9 | nM | Mus musculus |
| Ke | 20.0 | uM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding o... | 11311071 |
| Delta-type opioid receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]DADLE at delta-opioid receptor | 11311071 |
| Mu-type opioid receptor | Ki | = | 200.0 | nM | 6.7 | Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding o... | 11311071 |
| Kappa-type opioid receptor | Ki | = | 740.0 | nM | 6.13 | Antagonist activity of compound on U50,488H stimulated [35S]GTP-gamma-S binding ... | 11311071 |
| Kappa-type opioid receptor | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]U-69593 at opioid receptor kappa 1 | 11311071 |
| Mu-type opioid receptor | Ki | = | 7900.0 | nM | 5.1 | Displacement of [3H]DAMGO at mu-opioid receptor | 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