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Compound Detail

CHEMBL72073

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CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72073
Phase Preclinical
Structure Type MOL
InChI Key FGWACVODRFNWJZ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
3.91
ALogP
3
HBA
1
HBD
61.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN3O2
MW 403.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.44

Activity Summary

IC50 7 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.08 8.08 8.3 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.17 4.9133 6700.0 3
Cholecystokinin receptor
CHEMBL2095185
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 8.318 nM 8.08 Binding affinity against cholecystokinin type A receptor of rat pancreas 7932591
Cholecystokinin receptor type A IC50 = 8.3 nM 8.08 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Cholecystokinin receptor type A IC50 = 8.3 nM 8.08 Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor fr... 2848124
Gastrin/cholecystokinin type B receptor IC50 = 6700.0 nM 5.17 Tested for its activity to inhibit the binding of [125I]gastrin to gastric gland... -
Gastrin/cholecystokinin type B receptor IC50 = 6700.0 nM 5.17 Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands 2848124
Gastrin/cholecystokinin type B receptor IC50 = 40000.0 nM 4.4 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Cholecystokinin receptor IC50 = 40000.0 nM 4.4 Half-maximal inhibition of [125I]-CCK-8(+) binding to cholecystokinin receptor f... 2848124

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80682-4 Gastrin/cholecystokinin type B receptor 2
7932591 10.1021/jm00047a021 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80682-4 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

Data from ChEMBL 36 via Core Engine