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Compound Detail

CHEMBL189634

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189634
Phase Preclinical
Structure Type MOL
InChI Key GJIMVDRKIKKNJY-DSITVLBTSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
4.11
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N5O5
MW 545.64
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.58

Activity Summary

IC50 14 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.93 8.93 1.2 1
Rattus norvegicus
CHEMBL376
 IC50 8.46 8.46 3.5 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.28 6.9758 5.2 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 1.18 nM 8.93 Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... 11405658
Rattus norvegicus IC50 = 3.5 nM 8.46 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... 11405658
Cholecystokinin receptor type A IC50 = 5.2 nM 8.28 Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 rece... 16033264
Cholecystokinin receptor type A IC50 = 23.0 nM 7.64 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 23.3 nM 7.63 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 33.2 nM 7.48 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 35.18 nM 7.45 Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressin... 16033264
Cholecystokinin receptor type A IC50 = 35.2 nM 7.45 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 36.6 nM 7.44 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 71.6 nM 7.14 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 514.3 nM 6.29 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 1106.8 nM 5.96 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 2288.0 nM 5.64 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 4855.7 nM 5.31 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264

Literature References

PubMed DOI Target Context # Activities
16033264 10.1021/jm0501127 Cholecystokinin receptor type A 22
11405658 10.1021/jm010813d Cholecystokinin receptor type A 1
11405658 10.1021/jm010813d Gastrin/cholecystokinin type B receptor 1
11405658 10.1021/jm010813d Rattus norvegicus 1
16033264 10.1021/jm0501127 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine