Compound Detail
CHEMBL3233198
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3233198 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OPLCYKYAOILVPS-GSDHBNRESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
2.24
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.33
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.33 | 8.33 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.92 | 6.92 | 120.8 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 24613457 |
| Mu-type opioid receptor | IC50 | = | 4.63 | nM | 8.33 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 24613457 |
| Delta-type opioid receptor | Ki | = | 120.8 | nM | 6.92 | Displacement of [3H]deltorphin-2 from delta opioid receptor in Sprague-Dawley ra... | 24613457 |
| Delta-type opioid receptor | IC50 | = | 10000.0 | nM | 5.0 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 24613457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613457 | 10.1016/j.bmc.2014.02.015 | Delta-type opioid receptor | 6 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Mu-type opioid receptor | 5 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Kappa-type opioid receptor | 2 |
| 24613457 | 10.1016/j.bmc.2014.02.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine