Compound Detail
CHEMBL429929
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
Basic Information
| ChEMBL ID | CHEMBL429929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCVSUAXKBBAXPV-QLDGPFJWSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
2.76
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.23 | 8.23 | 5.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Kappa-type opioid receptor | Ki | = | 0.72 | nM | 9.14 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Delta-type opioid receptor | Ki | = | 5.82 | nM | 8.23 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Liver | 1 |
Data from ChEMBL 36 via Core Engine