Compound Detail
CHEMBL54820
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CCCOC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
Basic Information
| ChEMBL ID | CHEMBL54820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSKUDKZDADPATC-NCQVEBNESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
1.95
ALogP
7
HBA
3
HBD
108.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 8.81 | 8.81 | 1.6 | 1 |
| Opioid receptor CHEMBL2095192 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 1.56 | nM | 8.81 | The compound was tested for binding affinity against opioid receptor in rat brai... | 3020246 |
| Opioid receptor | IC50 | = | 21.0 | nM | 7.68 | Compound was tested for agonist activity against opioid receptor in mouse vas de... | 3020246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3020246 | 10.1021/jm00160a013 | Opioid receptors; mu/kappa/delta | 4 |
| 3020246 | 10.1021/jm00160a013 | Opioid receptor | 3 |
| 3020246 | 10.1021/jm00160a013 | Opioid receptors; mu and delta | 3 |
| 3020246 | 10.1021/jm00160a013 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine