Compound Detail
CHEMBL2418738
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COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](C)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
Basic Information
| ChEMBL ID | CHEMBL2418738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQHIVKNFSKYAOK-FGDXAMPGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
1.97
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at mouse MOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Mu-type opioid receptor | EC50 | = | 2000.0 | nM | 5.7 | Agonist activity at human MOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Delta-type opioid receptor | EC50 | = | 3200.0 | nM | 5.5 | Agonist activity at human DOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Kappa-type opioid receptor | EC50 | = | 25000.0 | nM | 4.6 | Agonist activity at human KOR assessed as inhibition of forskolin-stimulated cAM... | 23880538 |
| Kappa-type opioid receptor | EC50 | = | 32000.0 | nM | 4.5 | Agonist activity at mouse 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 | 4 |
| 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