Compound Detail

CHEMBL382260

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COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382260
Phase	Preclinical
Structure Type	MOL
InChI Key	NNXPYYPDXHQYMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.7

MW (Da)

6.32

ALogP

HBA

HBD

79.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	9.19	9.19	0.7	1
Acetylcholinesterase CHEMBL4768	IC50	8.64	8.64	2.3	1
Butyrylcholinesterase CHEMBL5077	IC50	8.6	8.6	2.5	1
Cholinesterase CHEMBL1914	IC50	8.52	8.52	3.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	0.65	nM	9.19	Inhibition of human AChE	16420031
Acetylcholinesterase	IC50	=	2.3	nM	8.64	Inhibition of AchE from bovine erythrocytes	16420031
Butyrylcholinesterase	IC50	=	2.5	nM	8.6	Inhibition of BuChE from horse serum	16420031
Cholinesterase	IC50	=	3.0	nM	8.52	Inhibition of human BuChE	16420031

PubMed	DOI	Target Context	# Activities
16420031	10.1021/jm050746d	Acetylcholinesterase	2
30744931	10.1016/j.bmc.2019.01.025	Acetylcholinesterase	2
16420031	10.1021/jm050746d	Butyrylcholinesterase	1
16420031	10.1021/jm050746d	Cholinesterase	1
16420031	10.1021/jm050746d	Cholinesterases; ACHE & BCHE	1
16420031	10.1021/jm050746d	ADMET	1

Data from ChEMBL 36 via Core Engine