Compound Detail
CHEMBL413090
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COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5
Basic Information
| ChEMBL ID | CHEMBL413090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYGVQURMYFVOPO-AEWANVJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
0.39
ALogP
7
HBA
3
HBD
108.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta | IC50 | = | 22.0 | nM | 7.66 | Evaluated the ability to protect against the irreversible antagonism of morphine... | 6312042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6312042 | 10.1021/jm00364a001 | Unchecked | 1 |
| 6312042 | 10.1021/jm00364a001 | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine