Compound Detail
CHEMBL382349
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL382349 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LFIFGNCFEBAIHA-XSAWFYHVSA-N |
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
884.0
MW (Da)
0.28
ALogP
10
HBA
10
HBD
308.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.34
IC50 6 meas. best 8.79
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 8.34 | 8.34 | 4.6 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.75 | 7.75 | 17.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.05 | 7.05 | 89.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.94 | 6.93 | 114.8 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.29 | 5.29 | 5128.6 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686530 | 10.1021/jm050921q | Delta-type opioid receptor | 6 |
| 16686530 | 10.1021/jm050921q | Mu-type opioid receptor | 6 |
| 16686530 | 10.1021/jm050921q | Gastrin/cholecystokinin type B receptor | 5 |
| 16686530 | 10.1021/jm050921q | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine