Compound Detail
CHEMBL145133
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL145133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGOLWKTUHWHYJS-VRJYPAKCSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
5.22
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.88
Ki 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 7.88 | 7.88 | 13.2 | 2 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 6.27 | 6.27 | 539.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | Ki | = | 12.59 | nM | 7.9 | Cholecystokinin type B receptor binding assay performed on homogenized cerebral ... | 1578483 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 13.2 | nM | 7.88 | Inhibition of [3H]propionyl-CCK-8 binding to mouse cerebral cortex membrane chol... | 9990454 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 13.2 | nM | 7.88 | Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebr... | - |
| Cholecystokinin receptor type A | IC50 | = | 539.0 | nM | 6.27 | Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK... | 9990454 |
| Cholecystokinin receptor type A | IC50 | = | 539.0 | nM | 6.27 | Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor of rat panc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Cholecystokinin receptor type A | 1 |
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Gastrin/cholecystokinin type B receptor | 1 |
| 9990454 | 10.1016/s0960-894x(98)00677-5 | Cholecystokinin receptor | 1 |
| - | 10.1016/S0960-894X(00)80685-X | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(00)80685-X | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(00)80685-X | Unchecked | 1 |
| 1578483 | 10.1021/jm00087a011 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine