Compound Detail
CHEMBL4094854
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COC(=O)[C@H]1[C@](C)([C@@H](CCOC(C)=O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4094854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUNDGGWPEYCOHU-JVFZSLGPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.22
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells a... | 28376298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28376298 | 10.1021/acs.jmedchem.7b00148 | Kappa-type opioid receptor | 2 |
| 28376298 | 10.1021/acs.jmedchem.7b00148 | Delta-type opioid receptor | 1 |
| 28376298 | 10.1021/acs.jmedchem.7b00148 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine