Compound Detail

CHEMBL4276832

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CO[C@@H]1O[C@H](CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)[C@H]2OC(C)(C)O[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4276832
Phase	Preclinical
Structure Type	MOL
InChI Key	UQDYDWLHFFFFGT-PYYPWFDZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.7

MW (Da)

5.74

ALogP

HBA

HBD

73.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL2528	IC50	7.43	7.31	37.0	2
Acetylcholinesterase CHEMBL3198	IC50	7.18	7.115	65.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	37.0	nM	7.43	Inhibition of mouse serum BuChE	35028560
Cholinesterase	IC50	=	64.3	nM	7.19	Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthioch...	30340901
Acetylcholinesterase	IC50	=	65.5	nM	7.18	Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthioch...	30340901
Acetylcholinesterase	IC50	=	90.0	nM	7.05	Inhibition of mouse brain AChE	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