Compound Detail
CHEMBL375274
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CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL375274 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AAXFHBRSEVMRCW-ORYMTKCHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
2.06
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.63
Ki 2 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.63 | 8.63 | 2.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.56 | 6.56 | 277.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.31 | 6.31 | 491.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.46 | nM | 9.34 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 17497839 |
| Mu-type opioid receptor | IC50 | = | 2.35 | nM | 8.63 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... | 17497839 |
| Delta-type opioid receptor | IC50 | = | 277.0 | nM | 6.56 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 17497839 |
| Delta-type opioid receptor | Ki | = | 491.0 | nM | 6.31 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 17497839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17497839 | 10.1021/jm061238m | Mu-type opioid receptor | 2 |
| 17497839 | 10.1021/jm061238m | Delta-type opioid receptor | 2 |
| 17497839 | 10.1021/jm061238m | Kappa-type opioid receptor | 1 |
| 17497839 | 10.1021/jm061238m | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine