Compound Detail
CHEMBL71996
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COc1ccc(N2C(=O)CC3C(NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL71996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPYGXGGFXLPRT-JNLGVIEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
4.12
ALogP
6
HBA
3
HBD
133.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.42 | 7.42 | 38.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 15.9 | nM | 7.8 | Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... | 11405658 |
| Rattus norvegicus | IC50 | = | 38.1 | nM | 7.42 | Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... | 11405658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405658 | 10.1021/jm010813d | Cholecystokinin receptor type A | 1 |
| 11405658 | 10.1021/jm010813d | Gastrin/cholecystokinin type B receptor | 1 |
| 11405658 | 10.1021/jm010813d | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine