Compound Detail
CHEMBL2338754
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CCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL2338754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOKRJODYISPCKA-WTOXNGCTSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
4.17
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.16 | nM | Mus musculus |
| Ke | 0.2 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane | 23438330 |
| Kappa-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane | 23438330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23438330 | 10.1021/jm301543e | Kappa-type opioid receptor | 3 |
| 23438330 | 10.1021/jm301543e | Delta-type opioid receptor | 1 |
| 23438330 | 10.1021/jm301543e | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine