Compound Detail
CHEMBL83130
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CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC3)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL83130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPKAKISYCQZDSK-QPPBQGQZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
3.87
ALogP
4
HBA
3
HBD
85.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.19 | 5.19 | 6490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2.4 | nM | 8.62 | Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig ... | 9258356 |
| Cholecystokinin receptor type A | IC50 | = | 6490.0 | nM | 5.19 | Inhibition of ligand binding to Cholecystokinin type A receptor from rat pancrea... | 9258356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258356 | 10.1021/jm9608523 | Gastrin/cholecystokinin type B receptor | 1 |
| 9258356 | 10.1021/jm9608523 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine