Compound Detail

CHEMBL2177704

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COC(=O)CCC1CNc2cccc(OC(=O)N(C)c3ccc(OC)cc3)c21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177704
Phase	Preclinical
Structure Type	MOL
InChI Key	BQVYQYLLSTYSJW-UHFFFAOYSA-N
Parent Compound	CHEMBL2220497
Active Moiety	CHEMBL2220497

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

3.79

ALogP

HBA

HBD

77.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4768	IC50	5.92	5.92	1200.0	1
No relevant target CHEMBL2362975	IC50	5.5	5.5	3180.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.34	5.34	4600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	1200.0	nM	5.92	Inhibition of bovine AChE after 120 mins by Ellman's method	23151013
No relevant target	IC50	=	3180.0	nM	5.5	Antioxidant activity assessed as scavenging of morpholino sydononimine based nit...	23151013
Butyrylcholinesterase	IC50	=	4600.0	nM	5.34	Inhibition of equine BuChE after 120 mins by Ellman's method	23151013
NON-PROTEIN TARGET	IC50	=	19000.0	nM	4.72	Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an...	23151013

PubMed	DOI	Target Context	# Activities
23151013	10.1021/jm301411g	H9c2	3
23151013	10.1021/jm301411g	Radical scavenging activity	1
23151013	10.1021/jm301411g	No relevant target	1
23151013	10.1021/jm301411g	NON-PROTEIN TARGET	1
23151013	10.1021/jm301411g	Unchecked	1
23151013	10.1021/jm301411g	Butyrylcholinesterase	1
23151013	10.1021/jm301411g	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine