Compound Detail
CHEMBL2181192
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL2181192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULEAONYLHPWGFF-PUHABZHSSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
-0.14
ALogP
8
HBA
8
HBD
249.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Ki 2 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.25 | 7.25 | 56.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.62 | nM | 8.58 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... | 23102273 |
| Mu-type opioid receptor | IC50 | = | 49.0 | nM | 7.31 | Agonist activity at mu opioid receptor in guinea pig ileum | 23102273 |
| Delta-type opioid receptor | Ki | = | 56.9 | nM | 7.25 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... | 23102273 |
| Delta-type opioid receptor | IC50 | = | 1000.0 | nM | 6.0 | Agonist activity at delta opioid receptor in mouse vas deferens | 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 | 1 |
| 23102273 | 10.1021/jm3008079 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine