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Compound Detail

CHEMBL71079

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CN1C(=O)C(NC(=O)c2cc3ccccc3n2C)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71079
Phase Preclinical
Structure Type MOL
InChI Key LORMCGPDRBOOEU-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.75
ALogP
4
HBA
1
HBD
66.7
PSA (Ų)
0.55
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 C26H22N4O2
MW 422.49
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.85 8.85 1.4 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.7 5.4067 2000.0 3
Cholecystokinin receptor
CHEMBL2095185
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 1.413 nM 8.85 Binding affinity against cholecystokinin type A receptor of rat pancreas 7932591
Cholecystokinin receptor type A IC50 = 1.4 nM 8.85 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Cholecystokinin receptor type A IC50 = 1.4 nM 8.85 Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor fr... 2848124
Gastrin/cholecystokinin type B receptor IC50 = 2000.0 nM 5.7 Tested for its activity to inhibit the binding of [125I]gastrin to gastric gland... -
Gastrin/cholecystokinin type B receptor IC50 = 2000.0 nM 5.7 Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands 2848124
Gastrin/cholecystokinin type B receptor IC50 = 15000.0 nM 4.82 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Cholecystokinin receptor IC50 = 15000.0 nM 4.82 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
2848124 10.1021/jm00120a002 GABA-A receptor; anion channel 1
2848124 10.1021/jm00120a002 Mus musculus 1
2848124 10.1021/jm00120a002 Unchecked 1

Data from ChEMBL 36 via Core Engine