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Compound Detail

CHEMBL317181

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CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317181
Phase Preclinical
Structure Type MOL
InChI Key LNIOBOYWQUFRMI-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
5.78
ALogP
4
HBA
1
HBD
90.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H32N4O4
MW 560.65
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 6.81
Ki 2 meas. best 6.8
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL1901
 IC50 6.81 6.81 154.9 2
Cholecystokinin receptor type A
CHEMBL1901
 Ki 6.8 6.8 158.5 1
Cholecystokinin receptor type A
CHEMBL3501
 EC50 6.4 6.4 398.1 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 6.1 6.1 794.3 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.08 6.08 831.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 154.88 nM 6.81 Binding affinity against human Cholecystokinin type A receptor in membrane prepa... 8709137
Cholecystokinin receptor type A IC50 = 154.88 nM 6.81 Displacement of [125I]Bolton-Hunter CCK8 from human Cholecystokinin A receptor e... 32805118
Cholecystokinin receptor type A Ki = 158.49 nM 6.8 Binding affinity to human CCK1 receptor 18289857
Cholecystokinin receptor type A EC50 = 398.11 nM 6.4 Agonist activity at CCK1 receptor assessed as stimulation of contraction in guin... 18289857
Gastrin/cholecystokinin type B receptor Ki = 794.33 nM 6.1 Binding affinity at human CCK2 receptor 18289857
Gastrin/cholecystokinin type B receptor IC50 = 831.76 nM 6.08 Binding affinity against human Cholecystokinin type B receptor in CHO-K1 cells u... 8709137
Gastrin/cholecystokinin type B receptor IC50 = 831.76 nM 6.08 Displacement of [125I]Bolton-Hunter CCK8 from human Cholecystokinin B receptor e... 32805118

Literature References

PubMed DOI Target Context # Activities
18289857 10.1016/j.bmc.2007.12.047 Cholecystokinin receptor type A 3
8709137 10.1021/jm960205b Cholecystokinin receptor type A 2
8709137 10.1021/jm960205b Mus musculus 2
32805118 10.1021/acs.jmedchem.0c00829 Cholecystokinin receptor type A 2
8709137 10.1021/jm960205b Cavia porcellus 1
8709137 10.1021/jm960205b Gastrin/cholecystokinin type B receptor 1
8709137 10.1021/jm960205b Cholecystokinin receptor 1
18289857 10.1016/j.bmc.2007.12.047 Gastrin/cholecystokinin type B receptor 1
32805118 10.1021/acs.jmedchem.0c00829 Gastrin/cholecystokinin type B receptor 1
32805118 10.1021/acs.jmedchem.0c00829 Cholecystokinin(CCK) A/B 1

Data from ChEMBL 36 via Core Engine