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Compound Detail

CHEMBL40668

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CCOC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40668
Phase Preclinical
Structure Type MOL
InChI Key BMWKQHPGKPJLPG-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

493.9
MW (Da)
3.98
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21ClFN3O4
MW 493.92
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.96 6.96 110.0 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.16 5.94 690.0 4
Cholecystokinin receptor
CHEMBL2095185
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 110.0 nM 6.96 Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... 2909725
Cholecystokinin receptor type A IC50 = 110.0 nM 6.96 Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor fr... 2848124
Cholecystokinin receptor type A IC50 = 110.0 nM 6.96 Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat p... 8277510
Gastrin/cholecystokinin type B receptor IC50 = 690.0 nM 6.16 Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands 2909725
Gastrin/cholecystokinin type B receptor IC50 = 690.0 nM 6.16 Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands 2848124
Gastrin/cholecystokinin type B receptor IC50 = 1900.0 nM 5.72 Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... 2909725
Cholecystokinin receptor IC50 = 1900.0 nM 5.72 Half-maximal inhibition of [125I]-CCK-8(+) binding to cholecystokinin receptor f... 2848124
Gastrin/cholecystokinin type B receptor IC50 = 1900.0 nM 5.72 Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor 8277510

Literature References

PubMed DOI Target Context # Activities
2909725 10.1021/jm00121a004 Gastrin/cholecystokinin type B receptor 2
2909725 10.1021/jm00121a004 Cholecystokinin receptor type A 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor type A 1
2848124 10.1021/jm00120a002 Cholecystokinin receptor 1
2848124 10.1021/jm00120a002 Gastrin/cholecystokinin type B receptor 1
8277510 10.1021/jm00078a018 Gastrin/cholecystokinin type B receptor 1
8277510 10.1021/jm00078a018 Cholecystokinin receptor type A 1
8277510 10.1021/jm00078a018 Unchecked 1

Data from ChEMBL 36 via Core Engine