Compound Detail

CHEMBL3262658

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCN(CC)CCCCCCOc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3262658
Phase	Preclinical
Structure Type	MOL
InChI Key	BPECKLWRCAONGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.7

MW (Da)

5.41

ALogP

HBA

HBD

43.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	5.64	5.64	2280.0	1
Acetylcholinesterase CHEMBL220	IC50	5.3	5.3	4990.0	1
Cholinesterase CHEMBL5763	IC50	5.3	5.3	4950.0	1
Cholinesterase CHEMBL1914	IC50	4.78	4.78	16700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	2280.0	nM	5.64	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei...	24726809
Cholinesterase	IC50	=	4950.0	nM	5.3	Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substra...	24726809
Acetylcholinesterase	IC50	=	4990.0	nM	5.3	Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst...	24726809
Cholinesterase	IC50	=	16700.0	nM	4.78	Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrat...	24726809

PubMed	DOI	Target Context	# Activities
24726809	10.1016/j.bmcl.2014.03.058	Acetylcholinesterase	2
24726809	10.1016/j.bmcl.2014.03.058	Cholinesterase	2
24726809	10.1016/j.bmcl.2014.03.058	Unchecked	2
24726809	10.1016/j.bmcl.2014.03.058	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine