Compound Detail

CHEMBL132377

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COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL132377
Phase	Preclinical
Structure Type	MOL
InChI Key	LNYHYEQQDYJOII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

638.9

MW (Da)

6.96

ALogP

HBA

HBD

83.1

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.51

Kd 2 meas. best 6.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	6.67	6.67	213.8	1
Acetylcholinesterase CHEMBL220	IC50	6.51	6.51	309.0	1
Cholinesterase CHEMBL1914	IC50	5.22	5.22	6025.6	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	Kd	5.21	5.21	6165.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Kd	=	213.8	nM	6.67	Antagonistic potency against Muscarinic acetylcholine receptor M2	9784091
Acetylcholinesterase	IC50	=	309.03	nM	6.51	Inhibition of acetylcholinesterase (AChE) of human erythrocytes	9784091
Cholinesterase	IC50	=	6025.6	nM	5.22	Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)...	9784091
Muscarinic acetylcholine receptor M3	Kd	=	6165.95	nM	5.21	Antagonistic potency against Muscarinic acetylcholine receptor M3 (10 uM)	9784091

PubMed	DOI	Target Context	# Activities
9784091	10.1021/jm9810452	Acetylcholinesterase	1
9784091	10.1021/jm9810452	Cholinesterase	1
9784091	10.1021/jm9810452	Muscarinic acetylcholine receptor M1	1
9784091	10.1021/jm9810452	Muscarinic acetylcholine receptor M2	1
9784091	10.1021/jm9810452	Muscarinic acetylcholine receptor M3	1

Data from ChEMBL 36 via Core Engine