Compound Detail
CHEMBL444197
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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)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL444197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USVQTDLSVBRMCR-RNJDCESWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
3.04
ALogP
6
HBA
5
HBD
161.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Ki 2 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.79 | 7.79 | 16.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.067 | nM | 10.17 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 18680274 |
| Mu-opioid receptor | IC50 | = | 1.21 | nM | 8.92 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric ple... | 18680274 |
| Mu-type opioid receptor | Ki | = | 16.1 | nM | 7.79 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 18680274 |
| Delta-type opioid receptor | IC50 | = | 179.0 | nM | 6.75 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18680274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680274 | 10.1021/jm800587e | Delta-type opioid receptor | 2 |
| 18680274 | 10.1021/jm800587e | Mu-type opioid receptor | 1 |
| 18680274 | 10.1021/jm800587e | Mu-opioid receptor | 1 |
| 18680274 | 10.1021/jm800587e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine