Compound Detail
CHEMBL2111547
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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2111547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZEHJMDBYIXFQS-DSITVLBTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.6
MW (Da)
4.02
ALogP
7
HBA
3
HBD
167.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... | 11405658 |
| Rattus norvegicus | IC50 | = | 64.0 | nM | 7.19 | 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