Compound Detail
CHEMBL2112475
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CC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL2112475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLVXBBHTMQJRSX-PDJOKWROSA-N |
3
Targets
3
Activities
1
Assay Types
3
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 3 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.84 | 6.84 | 144.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 178.0 | nM | Cavia porcellus |
| Ke | 300.0 | nM | Cavia porcellus |
| Ke | 16.7 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 17.5 | nM | 7.76 | Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain | 12825951 |
| Mu-type opioid receptor | Ki | = | 138.0 | nM | 6.86 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue | 12825951 |
| Delta-type opioid receptor | Ki | = | 144.0 | nM | 6.84 | Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue | 12825951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825951 | 10.1021/jm030094y | Mu-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Delta-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Kappa-type opioid receptor | 2 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; mu & kappa | 2 |
| 12825951 | 10.1021/jm030094y | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine