Compound Detail

CHEMBL4218997

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CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4218997
Phase	Preclinical
Structure Type	MOL
InChI Key	JSRJKSWBGDRGCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.5

MW (Da)

4.50

ALogP

HBA

HBD

32.3

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.49	5.49	3240.0	1
Cholinesterase CHEMBL1914	IC50	5.3	5.3	4950.0	1
Cholinesterase CHEMBL5763	IC50	5.28	5.28	5280.0	1
Acetylcholinesterase CHEMBL220	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	3240.0	nM	5.49	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	28800459
Cholinesterase	IC50	=	4950.0	nM	5.3	Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate pr...	28800459
Cholinesterase	IC50	=	5280.0	nM	5.28	Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p...	28800459
Acetylcholinesterase	IC50	=	5800.0	nM	5.24	Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrat...	28800459

PubMed	DOI	Target Context	# Activities
28800459	10.1016/j.ejmech.2017.07.077	Acetylcholinesterase	2
28800459	10.1016/j.ejmech.2017.07.077	Cholinesterase	2
28800459	10.1016/j.ejmech.2017.07.077	Unchecked	1
28800459	10.1016/j.ejmech.2017.07.077	Cholinesterases; ACHE & BCHE	1
28800459	10.1016/j.ejmech.2017.07.077	No relevant target	1
28800459	10.1016/j.ejmech.2017.07.077	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine