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Compound Detail

CHEMBL332261

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332261
Phase Preclinical
Structure Type MOL
InChI Key JRSRZYFBWXHHNX-GSDHBNRESA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
4.11
ALogP
5
HBA
3
HBD
123.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37N5O5
MW 559.67
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 7.67
Ki 1 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 Ki 9.21 9.21 0.6 1
Rattus norvegicus
CHEMBL376
 IC50 7.67 7.67 21.3 1
Cholecystokinin receptor type A
CHEMBL2871
 IC50 7.64 7.64 22.7 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 5.22 5.22 6025.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL3508
 IC50 5.21 5.21 6153.0 1
Cholecystokinin receptor type A
CHEMBL1901
 IC50 5.16 4.92 6850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A Ki = 0.62 nM 9.21 Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of ... 9341915
Rattus norvegicus IC50 = 21.3 nM 7.67 Compound was tested for inhibition of amylase release stimulated by CCK-8 (0.5 u... 9341915
Cholecystokinin receptor type A IC50 = 22.7 nM 7.64 Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Chol... 10579828
Gastrin/cholecystokinin type B receptor IC50 = 6025.0 nM 5.22 Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 2 rece... 16033264
Gastrin/cholecystokinin type B receptor IC50 = 6153.0 nM 5.21 Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Chol... 10579828
Cholecystokinin receptor type A IC50 = 6850.0 nM 5.16 Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 rece... 16033264
Cholecystokinin receptor type A IC50 = 20860.0 nM 4.68 Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressin... 16033264

Literature References

PubMed DOI Target Context # Activities
16033264 10.1021/jm0501127 Cholecystokinin receptor type A 2
10579828 10.1021/jm991078x Cholecystokinin receptor type A 1
10579828 10.1021/jm991078x Gastrin/cholecystokinin type B receptor 1
9341915 10.1021/jm9703247 Cholecystokinin receptor type A 1
9341915 10.1021/jm9703247 Gastrin/cholecystokinin type B receptor 1
9341915 10.1021/jm9703247 Rattus norvegicus 1
9341915 10.1021/jm9703247 Cholecystokinin receptor 1
16033264 10.1021/jm0501127 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine