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Compound Detail

CHEMBL363916

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

Basic Information

ChEMBL ID CHEMBL363916
Phase Preclinical
Structure Type MOL
InChI Key WLMUGDGQTTUWEC-FJYGSUJZSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

577.8
MW (Da)
4.20
ALogP
6
HBA
4
HBD
106.8
PSA (Ų)
0.32
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 C31H39N5O4S
MW 577.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.43

Activity Summary

IC50 14 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 10.05 9.3 0.1 2
Cholecystokinin receptor type A
CHEMBL1901
 IC50 8.42 7.415 3.8 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 0.09 nM 10.05 Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 rec... 16033264
Cholecystokinin receptor type A IC50 = 2.83 nM 8.55 Inhibition of 71 pM [125I]BH-(Thr,Nle)CCK-9 binding to rat cholecystokinin 1 rec... 16033264
Cholecystokinin receptor type A IC50 = 3.8 nM 8.42 Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 1 rece... 16033264
Cholecystokinin receptor type A IC50 = 5.7 nM 8.24 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 5.8 nM 8.24 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 7.3 nM 8.14 Inhibition of CCK-Induced inositol phosphate production in Cos-7 cells expressin... 16033264
Cholecystokinin receptor type A IC50 = 11.8 nM 7.93 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 27.5 nM 7.56 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 28.4 nM 7.55 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 31.5 nM 7.5 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 128.8 nM 6.89 Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 183.2 nM 6.74 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 831.2 nM 6.08 Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CC... 16033264
Cholecystokinin receptor type A IC50 = 2059.4 nM 5.69 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
16033264 10.1021/jm0501127 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine