Compound Detail

CHEMBL223443

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O=C(Cc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223443
Phase	Preclinical
Structure Type	MOL
InChI Key	NFWZCWJFWPWUFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.1

MW (Da)

6.97

ALogP

HBA

HBD

69.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.92

Ki 1 meas. best 10.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	10.82	10.82	0.0	1
Acetylcholinesterase CHEMBL220	IC50	9.92	8.26	0.1	3
Acetylcholinesterase CHEMBL4768	IC50	9.7	9.7	0.2	1
Cholinesterase CHEMBL1914	IC50	7.93	7.93	11.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	0.015	nM	10.82	Inhibition of human brain AchE	16279781
Acetylcholinesterase	IC50	=	0.12	nM	9.92	Inhibition of human brain AchE	16279781
Acetylcholinesterase	IC50	=	0.2	nM	9.7	Inhibition of AchE in bovine erythrocytes	16279781
Acetylcholinesterase	IC50	=	0.2	nM	9.7	Inhibition of AChE	20053484
Cholinesterase	IC50	=	11.7	nM	7.93	Inhibition of human serum BChE	16279781
Acetylcholinesterase	IC50	=	7000.0	nM	5.16	Inhibition of human AChE-induced beta amyloid peptide(1-40) aggregation by thiof...	16279781

PubMed	DOI	Target Context	# Activities
16279781	10.1021/jm0503289	Acetylcholinesterase	6
16279781	10.1021/jm0503289	Cholinesterase	1
16279781	10.1021/jm0503289	Unchecked	1
16279781	10.1021/jm0503289	Cholinesterases; ACHE & BCHE	1
20053484	10.1016/j.ejmech.2009.12.038	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine