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Compound Detail

CHEMBL319814

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)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 CHEMBL319814
Phase Preclinical
Structure Type BOTH
InChI Key QCUQUJQYIJOFEM-CUPIEXAXSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

812.9
MW (Da)
3.25
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 C42H52N8O9
MW 812.93
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 7.58
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.4 8.0267 4.0 3
Cholecystokinin receptor type A
CHEMBL3501
 IC50 7.58 7.58 26.0 2
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.96 5.96 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 4.0 nM 8.4 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 4.0 nM 8.4 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cholecystokinin receptor type A IC50 = 26.0 nM 7.58 Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas ... 1716682
Cholecystokinin receptor type A IC50 = 26.0 nM 7.58 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Cavia porcellus EC50 = 53.0 nM 7.28 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1100.0 nM 5.96 Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1100.0 nM 5.96 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