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Compound Detail

CHEMBL158362

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CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158362
Phase Preclinical
Structure Type MOL
InChI Key ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.34
ALogP
3
HBA
3
HBD
102.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35N3O4
MW 429.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 6 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 8.12 8.12 7.6 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 IC50 6.77 6.77 170.0 1
Cholecystokinin receptor type A
CHEMBL3501
 IC50 6.7 6.02 200.0 3
Cavia porcellus
CHEMBL369
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 7.6 nM 8.12 Inhibition of binding of [125I]- CCK-33 to rat pancreas 2299627
Gastrin/cholecystokinin type B receptor IC50 = 170.0 nM 6.77 Inhibition of binding of [125I]gastrin to Cholecystokinin type B receptor from g... 2299627
Cholecystokinin receptor type A IC50 = 200.0 nM 6.7 Compound was evaluated for the binding affinity against CCK A receptor in pancre... 2704023
Cholecystokinin receptor type A IC50 = 230.0 nM 6.64 Inhibition of binding of [125I]- CCK-33 to guinea pig cortex 2299627
Cavia porcellus IC50 = 590.0 nM 6.23 Compound was evaluated for the ability to inhibit CCK-stimulated amylase release... 2704023
Cholecystokinin receptor type A IC50 = 19000.0 nM 4.72 Compound was evaluated for the binding affinity against CCK A receptor in cortic... 2704023

Literature References

PubMed DOI Target Context # Activities
2704023 10.1021/jm00124a003 Cholecystokinin receptor type A 2
2299627 10.1021/jm00164a020 Cholecystokinin receptor type A 2
2704023 10.1021/jm00124a003 Cavia porcellus 1
2299627 10.1021/jm00164a020 Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine