Compound Detail
CHEMBL540335
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COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL540335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTUGKWDVJADLDG-ZFGDHOEWSA-N |
| Parent Compound | CHEMBL1190194 |
| Active Moiety | CHEMBL1190194 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
4.09
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 7.0 | nM | 8.15 | Affinity at K opioid receptor on membranes prepared from guinea pig cerebellum b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80179-7 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine