Compound Detail
CHEMBL2179258
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COC(=O)/C=C/C(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL2179258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JILUINOXHPIHFM-RDYFDFNXSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
1.81
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | - | - | Cavia porcellus |
| Ke | 6.84 | nM | Cavia porcellus |
| Ke | 0.83 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]DAMGO from MOR in guinea pig brain membrane | 23043264 |
| Kappa-type opioid receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]U69593 from KOR in guinea pig brain membrane | 23043264 |
| Unchecked | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]Cl-DPDPE from DOR in guinea pig brain membrane | 23043264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23043264 | 10.1021/jm301096s | Mus musculus | 7 |
| 23043264 | 10.1021/jm301096s | Unchecked | 5 |
| 23043264 | 10.1021/jm301096s | Mu-type opioid receptor | 3 |
| 23043264 | 10.1021/jm301096s | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine