Compound Detail
CHEMBL505975
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CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL505975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRABRQBOUFODOG-KRCBVYEFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
1.80
ALogP
6
HBA
4
HBD
145.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.74
Ki 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 6.56 | 6.56 | 272.7 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.57 | 5.57 | 2723.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 272.7 | nM | 6.56 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18490168 |
| Mu-opioid receptor | IC50 | = | 1810.0 | nM | 5.74 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 18490168 |
| Delta-type opioid receptor | IC50 | = | 2723.0 | nM | 5.57 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 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