Compound Detail
CHEMBL450566
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL450566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBFLTKCFTXQSNZ-KCHLEUMXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
2.11
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.53
Ki 2 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.27 | 10.27 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 8.53 | 8.53 | 3.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.51 | 6.51 | 309.4 | 1 |
| Mu-opioid receptor CHEMBL5430 | Kd | 6.26 | 6.26 | 549.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.054 | nM | 10.27 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 18680274 |
| Delta-type opioid receptor | Kd | = | 2.951 | nM | 8.53 | Antagonist activity at delta opioid receptor in mouse vas deferens assessed as e... | 18680274 |
| Mu-type opioid receptor | Ki | = | 309.4 | nM | 6.51 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 18680274 |
| Mu-opioid receptor | Kd | = | 549.54 | nM | 6.26 | Antagonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric ... | 18680274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680274 | 10.1021/jm800587e | Delta-type opioid receptor | 3 |
| 18680274 | 10.1021/jm800587e | Mu-type opioid receptor | 1 |
| 18680274 | 10.1021/jm800587e | Unchecked | 1 |
| 18680274 | 10.1021/jm800587e | Mu-opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine