Compound Detail
CHEMBL2179262
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CO[C@]12CC[C@@]3(C[C@@H]1NC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2179262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKPRSYPYTIHVPA-LLGIIEGRSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.20
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 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 |
| Unchecked CHEMBL612545 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.24 | nM | Cavia porcellus |
| Ke | 0.94 | nM | Cavia porcellus |
| Ke | 0.56 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]DAMGO from MOR in guinea pig brain membrane | 23043264 |
| Unchecked | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]Cl-DPDPE from DOR in guinea pig brain membrane | 23043264 |
| Kappa-type opioid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]U69593 from KOR in guinea pig brain membrane | 23043264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23043264 | 10.1021/jm301096s | Kappa-type opioid receptor | 2 |
| 23043264 | 10.1021/jm301096s | Unchecked | 2 |
| 23043264 | 10.1021/jm301096s | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine