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Compound Detail

CHEMBL366344

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366344
Phase Preclinical
Structure Type MOL
InChI Key ZILYTDLSNXITMI-XQFUHLNNSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

595.7
MW (Da)
5.26
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37N5O5
MW 595.70
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.53

Activity Summary

IC50 16 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 9.23 8.7567 0.6 3
Rattus norvegicus
CHEMBL376
 IC50 9.14 9.14 0.7 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.68 7.6492 2.1 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 0.59 nM 9.23 Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in ... 11405658
Cholecystokinin receptor type A IC50 = 0.59 nM 9.23 Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 rec... 16033264
Rattus norvegicus IC50 = 0.73 nM 9.14 Inhibition of amylase release stimulated by CCK-8 (0.1 nM) in dispersed pancreat... 11405658
Cholecystokinin receptor type A IC50 = 2.1 nM 8.68 Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 rece... 16033264
Cholecystokinin receptor type A IC50 = 3.6 nM 8.44 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 5.2 nM 8.28 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 7.9 nM 8.1 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 8.8 nM 8.06 Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressin... 16033264
Cholecystokinin receptor type A IC50 = 8.9 nM 8.05 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 9.3 nM 8.03 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 15.4 nM 7.81 Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 rec... 16033264
Cholecystokinin receptor type A IC50 = 24.9 nM 7.6 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 26.8 nM 7.57 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 227.4 nM 6.64 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 582.4 nM 6.24 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 801.2 nM 6.1 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 25
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