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Compound Detail

CHEMBL100609

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COc1ccccc1NC(=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 CHEMBL100609
Phase Preclinical
Structure Type BOTH
InChI Key FIGISBJSOVEARM-CUPIEXAXSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

843.0
MW (Da)
3.26
ALogP
9
HBA
9
HBD
272.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H54N8O10
MW 842.95
Aromatic Rings 4
Heavy Atoms 61
NP-Likeness -0.44

Activity Summary

IC50 6 meas. best 7.64
EC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 9.4 8.96 0.4 3
Cholecystokinin receptor type A
CHEMBL3501
 IC50 7.64 7.64 23.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.47 5.4533 3400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 0.4 nM 9.4 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 0.4 nM 9.4 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cavia porcellus EC50 = 8.4 nM 8.08 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Cholecystokinin receptor type A IC50 = 23.0 nM 7.64 Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by u... 1716682
Cholecystokinin receptor type A IC50 = 23.0 nM 7.64 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Cholecystokinin receptor type A IC50 = 23.0 nM 7.64 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... 9089338
Gastrin/cholecystokinin type B receptor IC50 = 3400.0 nM 5.47 Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by usi... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 3400.0 nM 5.47 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... 9089338
Gastrin/cholecystokinin type B receptor IC50 = 3800.0 nM 5.42 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
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