Compound Detail

CHEMBL112215

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CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL112215
Phase	Preclinical
Structure Type	MOL
InChI Key	YPCMAANEQQZGBR-HSZRJFAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.6

MW (Da)

5.01

ALogP

HBA

HBD

86.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	IC50	6.55	6.55	280.0	2
Cholecystokinin receptor type A CHEMBL3501	IC50	6.5	5.9867	320.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	IC50	=	280.0	nM	6.55	Compound was evaluated for the ability to inhibit CCK-stimulated amylase release...	2704023
Cavia porcellus	IC50	=	280.0	nM	6.55	Inhibition of CCK-8-stimulated amylase release	1766000
Cholecystokinin receptor type A	IC50	=	320.0	nM	6.5	Compound was evaluated for the binding affinity against Cholecystokinin type A r...	2704023
Cholecystokinin receptor type A	IC50	=	320.0	nM	6.5	Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A recept...	1766000
Cholecystokinin receptor type A	IC50	=	11000.0	nM	4.96	Compound was evaluated for the binding affinity against Cholecystokinin type A r...	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