Compound Detail
CHEMBL522293
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL522293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZNSQIAIDOIARA-AMEOFWRWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
1.70
ALogP
6
HBA
5
HBD
145.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.54 | 7.54 | 29.2 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 7.53 | 7.53 | 29.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 6.34 | nM | 8.2 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18490168 |
| Delta-type opioid receptor | IC50 | = | 29.17 | nM | 7.54 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18490168 |
| Mu-opioid receptor | IC50 | = | 29.3 | nM | 7.53 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 18490168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18490168 | 10.1016/j.bmc.2008.05.001 | Unchecked | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Delta-type opioid receptor | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-opioid receptor | 1 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine