Compound Detail
CHEMBL2418739
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C[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2418739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSQWJPSUVUVXPZ-CHBFXNIQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
1.67
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Mu-type opioid receptor | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Delta-type opioid receptor | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Kappa-type opioid receptor | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at mouse KOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Kappa-type opioid receptor | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23880538 | 10.1016/j.bmcl.2013.06.084 | Mu-type opioid receptor | 5 |
| 23880538 | 10.1016/j.bmcl.2013.06.084 | Kappa-type opioid receptor | 4 |
| 23880538 | 10.1016/j.bmcl.2013.06.084 | Delta-type opioid receptor | 2 |
| 23880538 | 10.1016/j.bmcl.2013.06.084 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine