Compound Detail
CHEMBL213399
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COC(=O)[C@@H]1C[C@@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL213399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBBOTIMHGGUERU-ASUQIVHDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.57
ALogP
7
HBA
1
HBD
111.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.47
Ki 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.48 | 6.48 | 332.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.47 | 6.47 | 339.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 332.0 | nM | 6.48 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | EC50 | = | 339.0 | nM | 6.47 | Enhancement of [35S]GTP-gamma-S 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