Compound Detail
CHEMBL328213
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COC(=O)CN(CCc1ccccc1)C(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Basic Information
| ChEMBL ID | CHEMBL328213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCGBSWZPTVQFHM-YICMZPNASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
5.26
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL2854 | IC50 | 6.27 | 6.27 | 532.0 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 532.0 | nM | 6.27 | In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin ty... | - |
| Cholecystokinin receptor type A | IC50 | = | 2330.0 | nM | 5.63 | In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A rec... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80769-1 | Cholecystokinin receptor type A | 1 |
| - | 10.1016/S0960-894X(01)80769-1 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/S0960-894X(01)80769-1 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine