Compound Detail
CHEMBL2338755
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CCCCC[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 | CHEMBL2338755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVZMDBQREWGWJI-XELDOGJXSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.7
MW (Da)
4.95
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.62
IC50 1 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.06 | nM | Mus musculus |
| Ke | 0.11 | nM | Mus musculus |
| Ke | 0.007 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]DAMGO from MOR in Hartley guinea pig membrane | 23438330 |
| Kappa-type opioid receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane | 23438330 |
| Kappa-type opioid receptor | IC50 | = | 12.3 | nM | 7.91 | Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibi... | 23438330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23438330 | 10.1021/jm301543e | Kappa-type opioid receptor | 5 |
| 23438330 | 10.1021/jm301543e | Mu-type opioid receptor | 2 |
| 23438330 | 10.1021/jm301543e | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine