Compound Detail
CHEMBL212648
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CCC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL212648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SARWMCGFDDRURK-GEJGOZOKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.31
ALogP
7
HBA
0
HBD
103.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.12
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.12 | 9.12 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.75 | nM | 9.12 | Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | Ki | = | 1.6 | nM | 8.8 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777411 | 10.1016/j.bmcl.2006.05.093 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine