Compound Detail
CHEMBL203406
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COc1cccc([C@@H](c2ccc3c(c2)CN(C(=O)CC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL203406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHANKFGOUIJXMB-CBUPUIKESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.74
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 15.85 | nM | 7.8 | Agonist activity at delta opioid receptor in mouse vas deferens | 16290934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Delta-type opioid receptor | 1 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Mu-type opioid receptor | 1 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Kappa-type opioid receptor | 1 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | No relevant target | 1 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine