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Compound Detail

CHEMBL320868

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Cc1ccccc1NC(=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 CHEMBL320868
Phase Preclinical
Structure Type BOTH
InChI Key ODNHKHPVBCLBAE-BBACVFHCSA-N
5
Targets
13
Activities
3
Assay Types
0
PK Parameters
17
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 -0.50

Activity Summary

IC50 8 meas. best 8.42
EC50 3 meas. best 8.96
Ki 2 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 8.96 8.6133 1.1 3
Cholecystokinin receptor type A
CHEMBL3501
 IC50 8.42 8.42 3.8 4
Cholecystokinin receptor type A
CHEMBL2871
 Ki 8.09 8.09 8.1 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 Ki 6.24 6.24 580.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.85 5.8425 1400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1.1 nM 8.96 The compound was tested for effective concentration for amylase release in guine... 1716682
Cavia porcellus EC50 = 1.1 nM 8.96 Concentration of the peptide that produced 50% of maximal response using amylase... 1700123
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Binding affinity for Cholecystokinin type A receptor in guinea pig pancreas by u... 1716682
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pi... 1700123
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea ... 9089338
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin... 8126703
Cholecystokinin receptor type A Ki = 8.1 nM 8.09 Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat p... 10882360
Cavia porcellus EC50 = 12.0 nM 7.92 Effective concentration for hydrolysis of phosphoinositide in guinea pig pancrea... 1716682
Gastrin/cholecystokinin type B receptor Ki = 580.0 nM 6.24 Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptoso... 10882360
Gastrin/cholecystokinin type B receptor IC50 = 1400.0 nM 5.85 Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by usi... 1716682
Gastrin/cholecystokinin type B receptor IC50 = 1400.0 nM 5.85 Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea ... 9089338
Gastrin/cholecystokinin type B receptor IC50 = 1400.0 nM 5.85 In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin... 8126703
Gastrin/cholecystokinin type B receptor IC50 = 1500.0 nM 5.82 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
8126703 10.1021/jm00031a013 Cholecystokinin receptor type A 2
10882360 10.1021/jm990252e Gastrin/cholecystokinin type B receptor 1
8126703 10.1021/jm00031a013 Rattus norvegicus 1
8126703 10.1021/jm00031a013 Cholecystokinin receptor 1
8126703 10.1021/jm00031a013 Gastrin/cholecystokinin type B receptor 1
9089338 10.1021/jm960509y Unchecked 1
9089338 10.1021/jm960509y Gastrin/cholecystokinin type B receptor 1
9089338 10.1021/jm960509y Cholecystokinin receptor type A 1
10882360 10.1021/jm990252e Cholecystokinin receptor 1
1716682 10.1021/jm00113a023 Cholecystokinin receptor type A 1
10882360 10.1021/jm990252e Cholecystokinin receptor type A 1
1700123 10.1021/jm00173a006 Cavia porcellus 1
1700123 10.1021/jm00173a006 Gastrin/cholecystokinin type B receptor 1
1700123 10.1021/jm00173a006 Cholecystokinin receptor type A 1
1716682 10.1021/jm00113a023 Cholecystokinin receptor 1
1716682 10.1021/jm00113a023 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine