Compound Detail
CHEMBL2112233
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2112233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSRVOMNSTGJQHT-CCDWMCETSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
4.24
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.54 | 6.54 | 287.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | IC50 | 5.14 | 5.14 | 7159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 165.0 | nM | 6.78 | Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... | 11405658 |
| Rattus norvegicus | IC50 | = | 287.0 | nM | 6.54 | Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... | 11405658 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 7159.0 | nM | 5.14 | Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat... | 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