Compound Detail

CHEMBL4217212

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COc1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217212
Phase	Preclinical
Structure Type	MOL
InChI Key	HKPNHUAZURUPMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.21

ALogP

HBA

HBD

61.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.98	5.98	1050.0	1
Cholinesterase CHEMBL1914	IC50	5.89	5.89	1290.0	1
Cholinesterase CHEMBL5763	IC50	5.62	5.62	2400.0	1
Acetylcholinesterase CHEMBL220	IC50	5.52	5.52	3040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	1050.0	nM	5.98	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	28800459
Cholinesterase	IC50	=	1290.0	nM	5.89	Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate pr...	28800459
Cholinesterase	IC50	=	2400.0	nM	5.62	Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p...	28800459
Acetylcholinesterase	IC50	=	3040.0	nM	5.52	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	No relevant target	2
28800459	10.1016/j.ejmech.2017.07.077	PC-12	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	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine