Compound Detail
CHEMBL3084322
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C=C(C)C(=O)O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL3084322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYCPEHAPRMZWKX-WSEOTULYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
2.44
ALogP
6
HBA
2
HBD
79.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 6.8 | nM | 8.17 | In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucle... | 2153826 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 20.0 | nM | 7.7 | In vitro binding affinity against Opioid receptors from bovine caudate nucleus d... | 2153826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2153826 | 10.1021/jm00164a043 | Opioid receptors; mu/kappa/delta | 3 |
| 2153826 | 10.1021/jm00164a043 | Mu-type opioid receptor | 1 |
| 2153826 | 10.1021/jm00164a043 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine