Compound Detail
CHEMBL5406584
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COC(=O)[C@@H]1C[C@H](OC(=O)C2=Cc3ccccc3C2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL5406584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQXPCRPAFWTXDG-LRMCMHORSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.62
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.3 | 7.3 | 49.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.3 | 7.3 | 49.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.27 | 6.27 | 538.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.07 | 6.07 | 853.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 49.5 | nM | 7.3 | Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition o... | 36179400 |
| Kappa-type opioid receptor | Ki | = | 49.7 | nM | 7.3 | Binding affinity to KOR (unknown origin) assessed as inhibition constant | 36179400 |
| Mu-type opioid receptor | Ki | = | 538.0 | nM | 6.27 | Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... | 36179400 |
| Kappa-type opioid receptor | EC50 | = | 853.0 | nM | 6.07 | Agonist activity at KOR (unknown origin) by measuring cAMP inhibition | 36179400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36179400 | 10.1016/j.ejmech.2022.114785 | Kappa-type opioid receptor | 2 |
| 36179400 | 10.1016/j.ejmech.2022.114785 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine