Compound Detail
CHEMBL4464797
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COC(=O)[C@@H]1C[C@H](OC(=O)Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL4464797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXYYJUKEPAWAMK-XOKLNVNFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
3.81
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.72
Kd 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.72 | 9.72 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Kd | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.19 | nM | 9.72 | Inhibition of kappa opioid receptor (unknown origin) | 31550662 |
| Kappa-type opioid receptor | Kd | = | 2.1 | nM | 8.68 | Binding affinity to kappa opioid receptor (unknown origin) | 31550662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31550662 | 10.1016/j.ejmech.2019.111701 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine