Compound Detail

CHEMBL3326707

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Cc1ccc2oc(=O)c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326707
Phase	Preclinical
Structure Type	MOL
InChI Key	JURGVCBNDJKKBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

5.93

ALogP

HBA

HBD

84.2

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.63

IC50 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	7.63	7.63	23.2	1
Acetylcholinesterase CHEMBL220	Ki	7.52	7.52	30.1	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	23.2	nM	7.63	Inhibition of human BChE assessed as acetylthiocholine hydrolysis	25088549
Acetylcholinesterase	Ki	=	30.1	nM	7.52	Inhibition of human AChE assessed as acetylthiocholine hydrolysis	25088549
Amyloid-beta precursor protein	IC50	=	5000.0	nM	5.3	Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) ...	25088549

PubMed	DOI	Target Context	# Activities
25088549	10.1016/j.bmc.2014.06.057	Acetylcholinesterase	1
25088549	10.1016/j.bmc.2014.06.057	Cholinesterase	1
25088549	10.1016/j.bmc.2014.06.057	Cholinesterases; ACHE & BCHE	1
25088549	10.1016/j.bmc.2014.06.057	Amyloid-beta precursor protein	1
25088549	10.1016/j.bmc.2014.06.057	Beta-secretase 1	1

Data from ChEMBL 36 via Core Engine