Compound Detail
CHEMBL196096
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)O[C@H]1C[C@@H](C(=O)N2CCCC2C(=O)OCc2ccccc2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL196096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRFSVMJCFVSIED-WTTFTKPOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
4.56
ALogP
9
HBA
0
HBD
129.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.46
Ki 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.46 | 6.46 | 348.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 210.0 | nM | 6.68 | Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa ... | 16051487 |
| Kappa-type opioid receptor | EC50 | = | 348.0 | nM | 6.46 | Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid rece... | 16051487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16051487 | 10.1016/j.bmcl.2005.06.092 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine