Compound Detail
CHEMBL439591
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CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL439591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYFZAOVAALGAJO-MQDBWYGVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
977.1
MW (Da)
1.50
ALogP
11
HBA
10
HBD
334.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
EC50 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cholecystokinin receptor CHEMBL2095185 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 8.33 | 8.33 | 4.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1.4 | nM | 8.85 | Evaluated in vitro for its binding affinity towards cholecystokinin type B recep... | 1501220 |
| Cholecystokinin receptor | EC50 | = | 3.7 | nM | 8.43 | Evaluated in vitro for maximal stimulatory activity for amylase release relative... | 1501220 |
| Cholecystokinin receptor type A | IC50 | = | 4.7 | nM | 8.33 | In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin... | 8126703 |
| Cholecystokinin receptor type A | IC50 | = | 4.7 | nM | 8.33 | Evaluated in vitro for its binding affinity towards cholecystokinin type A recep... | 1501220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1501220 | 10.1021/jm00094a001 | Cholecystokinin receptor | 3 |
| 8126703 | 10.1021/jm00031a013 | Cholecystokinin receptor type A | 1 |
| 1501220 | 10.1021/jm00094a001 | Cholecystokinin receptor type A | 1 |
| 1501220 | 10.1021/jm00094a001 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine