Compound Detail
CHEMBL208479
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CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)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 | CHEMBL208479 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YVOYRMXNVINXII-ULSNPNCNSA-N |
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
912.1
MW (Da)
1.11
ALogP
10
HBA
11
HBD
317.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 9.34
IC50 6 meas. best 8.22
Ki 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.34 | 9.34 | 0.5 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.35 | 8.35 | 4.5 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.22 | 7.22 | 60.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 5.72 | 5.72 | 1900.0 | 2 |
| Cholecystokinin receptor type A CHEMBL1901 | EC50 | 5.6 | 5.6 | 2500.0 | 2 |
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 | Cholecystokinin receptor type A | 5 |
| 16686530 | 10.1021/jm050921q | Gastrin/cholecystokinin type B receptor | 5 |
Data from ChEMBL 36 via Core Engine