Compound Detail
CHEMBL2181195
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CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
Basic Information
| ChEMBL ID | CHEMBL2181195 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BMDMUFZZAIYXAL-PUHABZHSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
1.04
ALogP
7
HBA
7
HBD
223.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.19
Ki 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.65 | nM | 9.19 | Agonist activity at mu opioid receptor in guinea pig ileum | 23102273 |
| Delta-type opioid receptor | IC50 | = | 1.5 | nM | 8.82 | Agonist activity at delta opioid receptor in mouse vas deferens | 23102273 |
| Mu-type opioid receptor | Ki | = | 2.92 | nM | 8.54 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... | 23102273 |
| Delta-type opioid receptor | Ki | = | 5.03 | nM | 8.3 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... | 23102273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23102273 | 10.1021/jm3008079 | Delta-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Mu-type opioid receptor | 2 |
| 23102273 | 10.1021/jm3008079 | Unchecked | 2 |
| 23102273 | 10.1021/jm3008079 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine