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Compound Detail

CHEMBL38404

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CCOC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38404
Phase Preclinical
Structure Type MOL
InChI Key UCQCEIZNVJVIKL-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

490.9
MW (Da)
4.23
ALogP
5
HBA
2
HBD
100.1
PSA (Ų)
0.50
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 C26H23ClN4O4
MW 490.95
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.0 8.792 1.0 5
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.43 6.43 370.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 1.0 nM 9.0 Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... 2909725
Gastrin/cholecystokinin type B receptor IC50 = 1.0 nM 9.0 Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor... -
Gastrin/cholecystokinin type B receptor IC50 = 1.0 nM 9.0 Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor 8277510
Gastrin/cholecystokinin type B receptor IC50 = 3.3 nM 8.48 Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands 2909725
Gastrin/cholecystokinin type B receptor IC50 = 3.3 nM 8.48 Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig... -
Cholecystokinin receptor type A IC50 = 370.0 nM 6.43 Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... 2909725
Cholecystokinin receptor type A IC50 = 370.0 nM 6.43 Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor... -
Cholecystokinin receptor type A IC50 = 370.0 nM 6.43 Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat p... 8277510

Literature References

PubMed DOI Target Context # Activities
2909725 10.1021/jm00121a004 Gastrin/cholecystokinin type B receptor 2
- 10.1016/S0960-894X(00)80683-6 Gastrin/cholecystokinin type B receptor 2
2909725 10.1021/jm00121a004 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80683-6 Cholecystokinin receptor type A 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