Compound Detail
CHEMBL59865
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN
Basic Information
| ChEMBL ID | CHEMBL59865 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CXNFPROZKYIEPE-FWEHEUNISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
0.34
ALogP
7
HBA
7
HBD
229.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3.34 | nM | 8.48 | Compound was tested for its binding affinity towards Cholecystokinin type B rece... | - |
| Cholecystokinin receptor type A | Ki | = | 18.0 | nM | 7.75 | Affinity against Cholecystokinin type A receptor on guinea pig pancreatic membra... | 11020275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81005-2 | Cholecystokinin receptor type A | 2 |
| 11020275 | 10.1021/jm0000416 | Gastrin/cholecystokinin type B receptor | 2 |
| - | 10.1016/S0960-894X(01)81005-2 | Gastrin/cholecystokinin type B receptor | 1 |
| 11020275 | 10.1021/jm0000416 | Cholecystokinin receptor type A | 1 |
Data from ChEMBL 36 via Core Engine