Compound Detail
CHEMBL197037
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CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL197037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFOYNIOEQMKAOX-REMVLUENSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
2.91
ALogP
7
HBA
1
HBD
120.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.13
Ki 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.31 | 7.31 | 48.6 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.13 | 7.13 | 74.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 48.6 | nM | 7.31 | Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa ... | 16051487 |
| Kappa-type opioid receptor | Ki | = | 48.6 | nM | 7.31 | Displacement of [3H]diprenorphine binding from human kappa opioid receptor expre... | 16945525 |
| Kappa-type opioid receptor | EC50 | = | 74.1 | nM | 7.13 | Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid rece... | 16051487 |
| Kappa-type opioid receptor | EC50 | = | 74.1 | nM | 7.13 | Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GT... | 16945525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16051487 | 10.1016/j.bmcl.2005.06.092 | Kappa-type opioid receptor | 3 |
| 16945525 | 10.1016/j.bmcl.2006.08.051 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine