Compound Detail
CHEMBL310785
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C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O
Basic Information
| ChEMBL ID | CHEMBL310785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGMJUEYNRVHCAT-OOXKPLBXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
2.78
ALogP
8
HBA
1
HBD
94.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2.8 | nM | 8.55 | inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid rece... | 1320121 |
| Delta-type opioid receptor | IC50 | = | 7.7 | nM | 8.11 | Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor del... | 1320121 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 14.0 | nM | 7.85 | Inhibition of 0.5 nM [3H]bremazocine binding to guinea pig brain membrane opioid... | 1320121 |
| Kappa-type opioid receptor | IC50 | = | 25.0 | nM | 7.6 | Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid rec... | 1320121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1320121 | 10.1021/jm00091a005 | Opioid receptors; mu/kappa/delta | 4 |
| 1320121 | 10.1021/jm00091a005 | Mu-type opioid receptor | 4 |
| 1320121 | 10.1021/jm00091a005 | Delta-type opioid receptor | 4 |
| 1320121 | 10.1021/jm00091a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine