Compound Detail

CHEMBL4749077

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COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749077
Phase	Preclinical
Structure Type	MOL
InChI Key	LXSUQNNLNNUDLZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

531.7

MW (Da)

6.09

ALogP

HBA

HBD

92.7

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	8.3	8.3	5.0	1
Acetylcholinesterase CHEMBL220	IC50	6.56	6.56	275.0	1
No relevant target CHEMBL2362975	IC50	4.64	4.64	22900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	4.99	nM	8.3	Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrat...	32706255
Acetylcholinesterase	IC50	=	275.0	nM	6.56	Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc...	32706255
No relevant target	IC50	=	22900.0	nM	4.64	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	32706255

PubMed	DOI	Target Context	# Activities
32706255	10.1021/acs.jmedchem.0c00528	Cholinesterase	3
32706255	10.1021/acs.jmedchem.0c00528	Acetylcholinesterase	2
32706255	10.1021/acs.jmedchem.0c00528	Beta-secretase 1	2
32706255	10.1021/acs.jmedchem.0c00528	No relevant target	1
32706255	10.1021/acs.jmedchem.0c00528	Amyloid-beta precursor protein	1
32706255	10.1021/acs.jmedchem.0c00528	Microtubule-associated protein tau	1
32706255	10.1021/acs.jmedchem.0c00528	ADMET	1

Data from ChEMBL 36 via Core Engine