Compound Detail
CHEMBL114913
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CCCCCN(CCCCC)C(=O)[C@@H](CC1C(=O)Nc2ccccc21)NC(=O)c1cnc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL114913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNSOSUQNZXYTSJ-MPSNESSQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
5.67
ALogP
4
HBA
2
HBD
91.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 46.0 | nM | 7.34 | Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept... | 1766000 |
| Cavia porcellus | IC50 | = | 62.0 | nM | 7.21 | Inhibition of CCK-8-stimulated amylase release | 1766000 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B recept... | 1766000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1766000 | 10.1021/jm00116a002 | Cholecystokinin receptor type A | 1 |
| 1766000 | 10.1021/jm00116a002 | Gastrin/cholecystokinin type B receptor | 1 |
| 1766000 | 10.1021/jm00116a002 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine