Compound Detail

CHEMBL4283717

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CC1(C)O[C@H]2O[C@H](CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4283717
Phase	Preclinical
Structure Type	MOL
InChI Key	VODYWRFVVQVYTG-KCPYNUOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.7

MW (Da)

4.69

ALogP

HBA

HBD

84.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL3198	IC50	8.29	7.685	5.1	2
Cholinesterase CHEMBL2528	IC50	7.96	7.775	11.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	5.1	nM	8.29	Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthioch...	30340901
Cholinesterase	IC50	=	11.0	nM	7.96	Inhibition of mouse serum BuChE	35028560
Cholinesterase	IC50	=	25.8	nM	7.59	Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthioch...	30340901
Acetylcholinesterase	IC50	=	84.0	nM	7.08	Inhibition of mouse brain AChE	35028560

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