Compound Detail
CHEMBL13517
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Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL13517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRQVDSCOJCYNGL-QGWJVEIISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
694.8
MW (Da)
4.92
ALogP
6
HBA
6
HBD
182.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 5.24 | 5.24 | 5799.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 8.2 | nM | 8.09 | Inhibition of [3H]propionyl-CCK-8 specific binding to rat pancreatic Cholecystok... | 11755332 |
| Unchecked | IC50 | = | 196.0 | nM | 6.71 | The compound was tested to antagonize the CCK-8 induced amylase secretion from p... | 11755332 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 5799.0 | nM | 5.24 | Inhibition of [3H]propionyl-CCK-8 specific binding to rat cerebral cortex membra... | 11755332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11755332 | 10.1016/s0960-894x(01)00630-8 | Cholecystokinin receptor type A | 1 |
| 11755332 | 10.1016/s0960-894x(01)00630-8 | Gastrin/cholecystokinin type B receptor | 1 |
| 11755332 | 10.1016/s0960-894x(01)00630-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine