Compound Detail
CHEMBL103485
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CC(=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@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL103485 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JPZHZXSVRPEHCL-KRCBVYEFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
735.8
MW (Da)
1.57
ALogP
8
HBA
8
HBD
250.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
EC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1900.0 | nM | 5.72 | Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pi... | 1700123 |
| Cavia porcellus | EC50 | = | 6300.0 | nM | 5.2 | Concentration of the peptide that produced 50% of maximal response using amylase... | 1700123 |
| Cholecystokinin receptor type A | IC50 | = | 11000.0 | nM | 4.96 | Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... | 1700123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1700123 | 10.1021/jm00173a006 | Cholecystokinin receptor type A | 1 |
| 1700123 | 10.1021/jm00173a006 | Gastrin/cholecystokinin type B receptor | 1 |
| 1700123 | 10.1021/jm00173a006 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine