Compound Detail
CHEMBL323521
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Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL323521 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KNHCBYMGWWTGSO-ZYADHFCISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
3.90
ALogP
8
HBA
8
HBD
254.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.3
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholecystokinin receptor type A CHEMBL2871 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Cholecystokinin receptor type A CHEMBL2871 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL3508 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholecystokinin receptor type A | IC50 | = | 0.05 | nM | 10.3 | Inhibitory activity against cholecystokinin type A receptor from rat pancreas bi... | 1433225 |
| Cholecystokinin receptor type A | Ki | = | 0.3 | nM | 9.52 | Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat p... | 10882360 |
| Gastrin/cholecystokinin type B receptor | Ki | = | 250.0 | nM | 6.6 | Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptoso... | 10882360 |
| Cholecystokinin receptor type A | IC50 | = | 1900.0 | nM | 5.72 | Inhibitory activity against cholecystokinin type A receptor from bovine striatal... | 1433225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433225 | 10.1021/jm00100a033 | Cholecystokinin receptor type A | 2 |
| 10882360 | 10.1021/jm990252e | Rattus norvegicus | 2 |
| 10882360 | 10.1021/jm990252e | Cholecystokinin receptor type A | 1 |
| 10882360 | 10.1021/jm990252e | Gastrin/cholecystokinin type B receptor | 1 |
| 10882360 | 10.1021/jm990252e | Cholecystokinin receptor | 1 |
Data from ChEMBL 36 via Core Engine