Compound Detail
CHEMBL51204
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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL51204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLVXBBHTMQJRSX-HUUIFEGFSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.55
ALogP
5
HBA
4
HBD
84.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.7 | 10.095 | 0.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.67 | 8.67 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.47 | 8.45 | 3.4 | 2 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.52 | 6.52 | 301.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.02 | nM | 10.7 | Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective... | 11495579 |
| Kappa-type opioid receptor | Ki | = | 0.32 | nM | 9.49 | Binding affinity to opioid receptor kappa 1 of guinea pig brain, using [3H]U-695... | 11495579 |
| Mu-type opioid receptor | Ki | = | 2.16 | nM | 8.67 | Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective... | 11495579 |
| Mu-type opioid receptor | Ki | = | 3.42 | nM | 8.47 | Antagonist activity on agonist (DAMGO) stimulated [35S]GTP-gamma-S, binding in c... | 11495579 |
| Mu-type opioid receptor | Ki | = | 3.73 | nM | 8.43 | Binding affinity to mu-opioid receptor of rat brain using [3H]DAMGO as radioliga... | 11495579 |
| Delta-type opioid receptor | Ki | = | 301.0 | nM | 6.52 | Binding affinity to delta-opioid receptor of rat brain using [3H]DADLE as radiol... | 11495579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495579 | 10.1021/jm015521r | Mu-type opioid receptor | 3 |
| 11495579 | 10.1021/jm015521r | Delta-type opioid receptor | 3 |
| 11495579 | 10.1021/jm015521r | Kappa-type opioid receptor | 3 |
| 11495579 | 10.1021/jm015521r | Opioid receptors; mu & kappa | 3 |
| 11495579 | 10.1021/jm015521r | Opioid receptors; delta & kappa | 3 |
Data from ChEMBL 36 via Core Engine