Compound Detail

CHEMBL4212229

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CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212229
Phase	Preclinical
Structure Type	MOL
InChI Key	NXGXSRJQERFLRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.30

ALogP

HBA

HBD

72.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	5.62	5.62	2400.0	1
Acetylcholinesterase CHEMBL4078	IC50	5.44	5.44	3630.0	1
Cholinesterase CHEMBL5763	IC50	5.22	5.22	5950.0	1
Acetylcholinesterase CHEMBL220	IC50	5.14	5.14	7260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	2400.0	nM	5.62	Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate pr...	28800459
Acetylcholinesterase	IC50	=	3630.0	nM	5.44	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	28800459
Cholinesterase	IC50	=	5950.0	nM	5.22	Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p...	28800459
Acetylcholinesterase	IC50	=	7260.0	nM	5.14	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