Compound Detail

CHEMBL4282214

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CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4282214
Phase	Preclinical
Structure Type	MOL
InChI Key	VSKZCKNKXPVOFG-YGMVDIOKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

581.8

MW (Da)

6.24

ALogP

HBA

HBD

83.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL3198	IC50	8.32	8.22	4.8	2
Cholinesterase CHEMBL2528	IC50	7.58	7.505	26.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	4.8	nM	8.32	Inhibition of mouse brain AChE	35028560
Acetylcholinesterase	IC50	=	7.6	nM	8.12	Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthioch...	30340901
Cholinesterase	IC50	=	26.2	nM	7.58	Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthioch...	30340901
Cholinesterase	IC50	=	37.0	nM	7.43	Inhibition of mouse serum BuChE	35028560

PubMed	DOI	Target Context	# Activities
30340901	10.1016/j.bmc.2018.10.003	Acetylcholinesterase	1
30340901	10.1016/j.bmc.2018.10.003	Cholinesterase	1
30340901	10.1016/j.bmc.2018.10.003	Unchecked	1
35028560	10.1039/D1MD00217A	Acetylcholinesterase	1
35028560	10.1039/D1MD00217A	Cholinesterase	1

Data from ChEMBL 36 via Core Engine