Compound Detail

CHEMBL322106

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CCC1=CC2Cc3nc4cccc(C)c4c(N)c3C(C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL322106
Phase	Preclinical
Structure Type	MOL
InChI Key	BQFPNTRMMCXTTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.4

MW (Da)

4.51

ALogP

HBA

HBD

38.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4768	IC50	7.53	7.53	29.8	2
Cholinesterase CHEMBL1914	IC50	6.29	6.29	512.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	29.8	nM	7.53	Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes	10464010
Acetylcholinesterase	IC50	=	29.8	nM	7.53	Compound was evaluated for the inhibition of acetylcholinesterase of bovine eryt...	11101357
Cholinesterase	IC50	=	512.0	nM	6.29	Inhibition of butyrylcholinesterase (BChE) activity in human serum	10464010
Cholinesterase	IC50	=	512.0	nM	6.29	Inhibition of butyrylcholinesterase (BChE) in human serum	11101357

PubMed	DOI	Target Context	# Activities
11101357	10.1021/jm000980y	Acetylcholinesterase	4
10464010	10.1021/jm980620z	Acetylcholinesterase	1
10464010	10.1021/jm980620z	Cholinesterase	1
10464010	10.1021/jm980620z	NON-PROTEIN TARGET	1
10464010	10.1021/jm980620z	Unchecked	1
11101357	10.1021/jm000980y	Cholinesterase	1
11101357	10.1021/jm000980y	Unchecked	1

Data from ChEMBL 36 via Core Engine