Compound Detail
CHEMBL552817
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CC(C)CC(N)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21.Cl
Basic Information
| ChEMBL ID | CHEMBL552817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULJULBNFNRVIIN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1194526 |
| Active Moiety | CHEMBL1194526 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.74
ALogP
4
HBA
2
HBD
87.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor CHEMBL2096986 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor | IC50 | = | 6600.0 | nM | 5.18 | Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin... | 2885419 |
| Cholecystokinin receptor type A | IC50 | = | 50000.0 | nM | 4.3 | Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) chol... | 2885419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor | 1 |
| 2885419 | 10.1021/jm00390a019 | Cholecystokinin receptor type A | 1 |
| 2885419 | 10.1021/jm00390a019 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine