Compound Detail
CHEMBL195285
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COc1c(C(N)=O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
Basic Information
| ChEMBL ID | CHEMBL195285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIBFBJNNRKSGIA-ZPMCFJSWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
1.56
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]D... | 15808478 |
| Kappa-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3... | 15808478 |
| Delta-type opioid receptor | Ki | = | 480.0 | nM | 6.32 | Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3... | 15808478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15808478 | 10.1016/j.bmcl.2005.02.032 | Mu-type opioid receptor | 1 |
| 15808478 | 10.1016/j.bmcl.2005.02.032 | Delta-type opioid receptor | 1 |
| 15808478 | 10.1016/j.bmcl.2005.02.032 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine