Compound Detail

CHEMBL112222

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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	CHEMBL112222
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCLCUGHPNSTPGZ-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

4.34

ALogP

HBA

HBD

102.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholecystokinin receptor type A CHEMBL3501	IC50	7.72	7.11	19.0	3
Cavia porcellus CHEMBL369	IC50	7.44	7.44	36.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholecystokinin receptor type A	IC50	=	19.0	nM	7.72	Compound was evaluated for the binding affinity against CCK A receptor in pancre...	2704023
Cholecystokinin receptor type A	IC50	=	19.0	nM	7.72	Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept...	1766000
Cavia porcellus	IC50	=	36.0	nM	7.44	Compound was evaluated for the ability to inhibit CCK-stimulated amylase release...	2704023
Cavia porcellus	IC50	=	36.0	nM	7.44	Inhibition of CCK-8-stimulated amylase release	1766000
Cholecystokinin receptor type A	IC50	=	1300.0	nM	5.89	Compound was evaluated for the binding affinity against CCK A receptor in cortic...	2704023

PubMed	DOI	Target Context	# Activities
2704023	10.1021/jm00124a003	Cholecystokinin receptor type A	2
2704023	10.1021/jm00124a003	Cavia porcellus	1
1766000	10.1021/jm00116a002	Cholecystokinin receptor type A	1
1766000	10.1021/jm00116a002	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine