Compound Detail
CHEMBL422919
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Cc1ccccc1NC(=O)NCCCC[C@@H](CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL422919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRVYNBLOCFUHHX-NHXLNYOLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
843.0
MW (Da)
3.04
ALogP
10
HBA
11
HBD
269.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 29.0 | nM | 7.54 | Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig pancreas Cholecystokin... | - |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2400.0 | nM | 5.62 | Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80680-0 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(00)80680-0 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80680-0 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine