Compound Detail
CHEMBL3142899
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CC(=O)c1cccc(NC(=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)c1
Basic Information
| ChEMBL ID | CHEMBL3142899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFEYLEJPVYHCDP-ZYADHFCISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
3.46
ALogP
9
HBA
9
HBD
280.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
EC50 1 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.96 | 5.925 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 5.2 | nM | 8.28 | The compound was tested for effective concentration for amylase release in guine... | 1716682 |
| Cholecystokinin receptor type A | IC50 | = | 19.0 | nM | 7.72 | Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas ... | 1716682 |
| Cholecystokinin receptor type A | IC50 | = | 19.0 | nM | 7.72 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... | 9089338 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1100.0 | nM | 5.96 | Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... | 9089338 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1300.0 | nM | 5.89 | Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by... | 1716682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1716682 | 10.1021/jm00113a023 | Cavia porcellus | 2 |
| 1716682 | 10.1021/jm00113a023 | Cholecystokinin receptor type A | 1 |
| 1716682 | 10.1021/jm00113a023 | Gastrin/cholecystokinin type B receptor | 1 |
| 1716682 | 10.1021/jm00113a023 | Cholecystokinin receptor | 1 |
| 9089338 | 10.1021/jm960509y | Cholecystokinin receptor type A | 1 |
| 9089338 | 10.1021/jm960509y | Gastrin/cholecystokinin type B receptor | 1 |
| 9089338 | 10.1021/jm960509y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine