Compound Detail
CHEMBL194545
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COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CCC1=CO[C@H](c3ccoc3)C[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL194545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNRDLAZFVJKJBU-KKPVMHFXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.74
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.65
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 6.0 | nM | 8.22 | Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HE... | 15658846 |
| Rattus norvegicus | EC50 | = | 223.0 | nM | 6.65 | Effective concentration of compound against intracellular calcium mobilization i... | 15658846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658846 | 10.1021/jm049438q | Rattus norvegicus | 2 |
| 15658846 | 10.1021/jm049438q | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine