Compound Detail

CHEMBL220294

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CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCCC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220294
Phase	Preclinical
Structure Type	MOL
InChI Key	CWDRVGKNJWGVJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

3.85

ALogP

HBA

HBD

120.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.96	6.96	110.0	2
Acetylcholinesterase CHEMBL220	IC50	6.72	6.72	191.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	110.0	nM	6.96	Inhibition of Electrophorus electricus AChE	17181144
Acetylcholinesterase	IC50	=	110.0	nM	6.96	Inhibition of electric eel AChE by Rappaport method	19374444
Acetylcholinesterase	IC50	=	191.0	nM	6.72	Inhibition of human erythrocyte AChE	17181144
Acetylcholinesterase	IC50	=	191.0	nM	6.72	Inhibition of human serum AChE by Ellman's method	19374444

PubMed	DOI	Target Context	# Activities
17181144	10.1021/jm061047j	SH-SY5Y	4
17181144	10.1021/jm061047j	Acetylcholinesterase	2
17181144	10.1021/jm061047j	Unchecked	2
19374444	10.1021/jm801292b	SH-SY5Y	2
19374444	10.1021/jm801292b	Acetylcholinesterase	2
17181144	10.1021/jm061047j	Cholinesterase	1
19374444	10.1021/jm801292b	Cholinesterases; ACHE & BCHE	1
19374444	10.1021/jm801292b	ADMET	1
19374444	10.1021/jm801292b	Voltage-gated L-type calcium channel	1
19374444	10.1021/jm801292b	Cholinesterase	1

Data from ChEMBL 36 via Core Engine