Compound Detail
CHEMBL203903
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C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(C(=O)c2ccccc2C(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL203903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHLHPAOIEWMCRA-ISVMRZDUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
5.93
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.5 | 9.5 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.3162 | nM | 9.5 | Agonist activity at delta opioid receptor in mouse vas deferens | 16290934 |
| Mu-type opioid receptor | IC50 | = | 50.12 | nM | 7.3 | Agonist activity at mu opioid receptor in myenteric plexus muscle from guinea pi... | 16290934 |
| Kappa-type opioid receptor | IC50 | = | 3981.07 | nM | 5.4 | Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea... | 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 |
Data from ChEMBL 36 via Core Engine