Compound Detail

CHEMBL3885089

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CCOC(=O)N1CCC(=NNC(=O)c2ccc(Cl)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3885089
Phase	Preclinical
Structure Type	MOL
InChI Key	LIOZYIKAHRMYSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.8

MW (Da)

2.68

ALogP

HBA

HBD

71.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
No relevant target CHEMBL2362975	IC50	4.23	4.19	58950.0	3
Cholinesterase CHEMBL5763	IC50	4.16	4.16	69490.0	1
Acetylcholinesterase CHEMBL4078	IC50	4.09	4.09	81760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
No relevant target	IC50	=	58950.0	nM	4.23	Antioxidant activity assessed as DPPH free radical scavenging activity after 2 h...	27592396
No relevant target	IC50	=	63870.0	nM	4.2	Antioxidant activity assessed as ABTS radical scavenging activity by spectrophot...	27592396
Cholinesterase	IC50	=	69490.0	nM	4.16	Inhibition of horse serum butyrylcholinesterase by Ellman's method	27592396
No relevant target	IC50	=	72270.0	nM	4.14	Antioxidant activity assessed as inhibition of beta carotene/ linoleic acid pero...	27592396
Acetylcholinesterase	IC50	=	81760.0	nM	4.09	Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a...	27592396

PubMed	DOI	Target Context	# Activities
27592396	10.1016/j.ejmech.2016.08.037	No relevant target	4
27592396	10.1016/j.ejmech.2016.08.037	NON-PROTEIN TARGET	2
27592396	10.1016/j.ejmech.2016.08.037	Acetylcholinesterase	1
27592396	10.1016/j.ejmech.2016.08.037	Cholinesterase	1

Data from ChEMBL 36 via Core Engine