Compound Detail
CHEMBL383458
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CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL383458 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LTNSZIYAGMZDDY-GUNATADUSA-N |
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
870.0
MW (Da)
-0.06
ALogP
10
HBA
11
HBD
317.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.89
IC50 6 meas. best 5.89
Ki 4 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.89 | 6.89 | 128.8 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 6.49 | 6.485 | 323.6 | 2 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.46 | 6.455 | 350.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.07 | 6.07 | 860.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.57 | 5.57 | 2691.5 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.19 | 5.19 | 6500.0 | 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