Compound Detail
CHEMBL228516
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL228516 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PUIMPGYMFMJIOK-CUPIEXAXSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
3.24
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.49
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.26 | 8.26 | 5.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.2 | nM | 9.7 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... | 17497839 |
| Mu-type opioid receptor | Ki | = | 0.32 | nM | 9.49 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 17497839 |
| Delta-type opioid receptor | Ki | = | 4.61 | nM | 8.34 | Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... | 17497839 |
| Delta-type opioid receptor | IC50 | = | 5.56 | nM | 8.26 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 17497839 |
| Kappa-type opioid receptor | Ki | = | 205.0 | nM | 6.69 | Displacement of [3H]U-69593 from kappa opioid receptor in Hartley guinea pig cer... | 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 | Opioid receptors; mu & delta | 1 |
| 17497839 | 10.1021/jm061238m | Kappa-type opioid receptor | 1 |
| 17497839 | 10.1021/jm061238m | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine