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Compound Detail

CHEMBL328422

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Cc1cccc(C)c1NC(=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
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328422
Phase Preclinical
Structure Type BOTH
InChI Key BDGWUXGJIBCYJJ-BBACVFHCSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

841.0
MW (Da)
3.87
ALogP
8
HBA
9
HBD
262.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H56N8O9
MW 840.98
Aromatic Rings 4
Heavy Atoms 61
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 6.1
EC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 6.92 6.6267 120.0 3
Cholecystokinin receptor type A
CHEMBL3501
 IC50 6.1 6.065 800.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 4.6 4.585 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 120.0 nM 6.92 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 120.0 nM 6.92 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cholecystokinin receptor type A IC50 = 800.0 nM 6.1 Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by u... 1716682
Cavia porcellus EC50 = 910.0 nM 6.04 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Cholecystokinin receptor type A IC50 = 930.0 nM 6.03 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Gastrin/cholecystokinin type B receptor IC50 = 25000.0 nM 4.6 Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by usi... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 27000.0 nM 4.57 Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pi... 1700123

Literature References

PubMed DOI Target Context # Activities
1716682 10.1021/jm00113a023 Cavia porcellus 3
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
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