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Compound Detail

CHEMBL169661

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CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169661
Phase Preclinical
Structure Type MOL
InChI Key NKXJTSZBOBZLTH-NRFANRHFSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
4.30
ALogP
3
HBA
2
HBD
73.8
PSA (Ų)
0.67
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 C23H19ClN4O2
MW 418.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 8.26 8.014 5.5 5
Cholecystokinin receptor type A
CHEMBL2871
 IC50 5.96 5.86 1100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gastrin/cholecystokinin type B receptor IC50 = 5.5 nM 8.26 Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig... 2909725
Gastrin/cholecystokinin type B receptor IC50 = 5.5 nM 8.26 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Gastrin/cholecystokinin type B receptor IC50 = 12.0 nM 7.92 Displacement of 125 I-gastrin from gastrin receptor of guinea pig gastric glands 2909725
Gastrin/cholecystokinin type B receptor IC50 = 12.0 nM 7.92 Tested for its activity to inhibit the binding of [125I]gastrin to gastric gland... -
Gastrin/cholecystokinin type B receptor IC50 = 19.6 nM 7.71 Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor 8277510
Cholecystokinin receptor type A IC50 = 1100.0 nM 5.96 Displacement of [125 I] CCK-8 from Cholecystokinin type A receptor of rat pancre... 2909725
Cholecystokinin receptor type A IC50 = 1100.0 nM 5.96 Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokini... -
Cholecystokinin receptor type A IC50 = 2200.0 nM 5.66 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)80682-4 Gastrin/cholecystokinin type B receptor 2
2909725 10.1021/jm00121a004 Cholecystokinin receptor type A 1
- 10.1016/S0960-894X(00)80682-4 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