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Compound Detail

CHEMBL262767

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Cc1ccc(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)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262767
Phase Preclinical
Structure Type BOTH
InChI Key ISFONDKXOYCMHN-BBACVFHCSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

827.0
MW (Da)
3.56
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 C43H54N8O9
MW 826.95
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness -0.47

Activity Summary

IC50 6 meas. best 7.28
EC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 7.89 7.5433 13.0 3
Cholecystokinin receptor type A
CHEMBL3501
 IC50 7.28 7.28 53.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.92 5.92 1200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 13.0 nM 7.89 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 13.0 nM 7.89 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cholecystokinin receptor type A IC50 = 53.0 nM 7.28 Binding affinity towards cholecystokinin type A receptor in guinea pig pancreas ... 1716682
Cholecystokinin receptor type A IC50 = 53.0 nM 7.28 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Cholecystokinin receptor type A IC50 = 53.0 nM 7.28 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... 9089338
Cavia porcellus EC50 = 140.0 nM 6.85 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1200.0 nM 5.92 Binding affinity towards cholecystokinin type B receptor in guinea pig cortex by... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1200.0 nM 5.92 Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pi... 1700123
Gastrin/cholecystokinin type B receptor IC50 = 1200.0 nM 5.92 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... 9089338

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
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