Compound Detail
CHEMBL302911
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COc1ccc2[nH]c(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL302911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNSFETXMWXPRFP-VEVNFNBLSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
867.0
MW (Da)
3.35
ALogP
9
HBA
9
HBD
275.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 16.0 | nM | 7.8 | Stimulation of amylase release in guinea pig pancreas | 1375964 |
| Cholecystokinin receptor type A | IC50 | = | 52.0 | nM | 7.28 | Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas. | 1375964 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex | 1375964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1375964 | 10.1021/jm00089a010 | Cavia porcellus | 2 |
| 1375964 | 10.1021/jm00089a010 | Cholecystokinin receptor type A | 1 |
| 1375964 | 10.1021/jm00089a010 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine