Compound Detail
CHEMBL3144561
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CN(C)c1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3144561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFZHEZBBFWRDMN-ZNIVNXLTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
867.0
MW (Da)
3.33
ALogP
9
HBA
8
HBD
254.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
EC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 17.0 | nM | 7.77 | Stimulation of amylase release in guinea pig pancreas | 1375964 |
| Cholecystokinin receptor type A | IC50 | = | 120.0 | nM | 6.92 | Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas. | 1375964 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 2100.0 | nM | 5.68 | 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