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Compound Detail

CHEMBL445095

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O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N2CCCC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445095
Phase Preclinical
Structure Type MOL
InChI Key ZBDUNBHRAGZXHV-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

516.0
MW (Da)
4.29
ALogP
4
HBA
2
HBD
94.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26ClN5O3
MW 516.00
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 9.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 9.55 9.3 0.3 5
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.28 6.1867 520.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... 2909725
Gastrin/cholecystokinin type B receptor IC50 = 0.28 nM 9.55 Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor... -
Gastrin/cholecystokinin type B receptor IC50 = 0.5 nM 9.3 Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands 2909725
Gastrin/cholecystokinin type B receptor IC50 = 0.5 nM 9.3 Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig... -
Gastrin/cholecystokinin type B receptor IC50 = 1.6 nM 8.8 Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor 8277510
Cholecystokinin receptor type A IC50 = 520.0 nM 6.28 Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... 2909725
Cholecystokinin receptor type A IC50 = 520.0 nM 6.28 Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor... -
Cholecystokinin receptor type A IC50 = 1000.0 nM 6.0 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