Compound Detail
CHEMBL2179260
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COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL2179260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTWXYJSBRDPEQS-GDAFCXFGSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.21
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.89 | nM | Cavia porcellus |
| Ke | 6.2 | nM | Cavia porcellus |
| Ke | 0.72 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of [3H]U69593 from KOR in guinea pig brain membrane | 23043264 |
| Unchecked | Ki | = | 2.6 | nM | 8.59 | Displacement of [3H]Cl-DPDPE from DOR in guinea pig brain membrane | 23043264 |
| Mu-type opioid receptor | Ki | = | 2.8 | nM | 8.55 | Displacement of [3H]DAMGO from MOR 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 | 3 |
| 23043264 | 10.1021/jm301096s | Kappa-type opioid receptor | 2 |
| 23043264 | 10.1021/jm301096s | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine