Compound Detail

CHEMBL2181475

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CCN(C)C(=O)Oc1cccc2c1C(CCC(=O)OC)CN2.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181475
Phase	Preclinical
Structure Type	MOL
InChI Key	RMEOAJCQENJBFD-UHFFFAOYSA-N
Parent Compound	CHEMBL2220436
Active Moiety	CHEMBL2220436

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.4

MW (Da)

2.60

ALogP

HBA

HBD

67.9

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	IC50	6.52	6.52	300.0	1
Cholinesterase CHEMBL5763	IC50	6.52	6.52	300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.84	5.84	1460.0	1
No relevant target CHEMBL2362975	IC50	5.34	5.34	4550.0	1
Acetylcholinesterase CHEMBL4768	IC50	5.13	5.13	7400.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	IC50	=	300.0	nM	6.52	Inhibition of equine BuChE after 120 mins by Ellman's method	23151013
Cholinesterase	IC50	=	300.0	nM	6.52	Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate b...	24731278
NON-PROTEIN TARGET	IC50	=	1460.0	nM	5.84	Antioxidant activity assessed as scavenging of glucose oxidase-generated H2O2 an...	23151013
No relevant target	IC50	=	4550.0	nM	5.34	Antioxidant activity assessed as scavenging of morpholino sydononimine based nit...	23151013
Acetylcholinesterase	IC50	=	7400.0	nM	5.13	Inhibition of bovine AChE after 120 mins by Ellman's method	23151013
Acetylcholinesterase	IC50	=	7400.0	nM	5.13	Inhibition of AChE in bovine erythrocytes using acetylthiocholine iodide as subs...	24731278

PubMed	DOI	Target Context	# Activities
24731278	10.1016/j.bmcl.2014.03.081	RAW264.7	4
23151013	10.1021/jm301411g	H9c2	3
23151013	10.1021/jm301411g	Unchecked	3
24731278	10.1016/j.bmcl.2014.03.081	NON-PROTEIN TARGET	2
24731278	10.1016/j.bmcl.2014.03.081	Unchecked	2
23151013	10.1021/jm301411g	Radical scavenging activity	1
23151013	10.1021/jm301411g	No relevant target	1
23151013	10.1021/jm301411g	Butyrylcholinesterase	1
23151013	10.1021/jm301411g	Acetylcholinesterase	1
23151013	10.1021/jm301411g	NON-PROTEIN TARGET	1
24731278	10.1016/j.bmcl.2014.03.081	ADMET	1
24731278	10.1016/j.bmcl.2014.03.081	MAP kinase p38	1
24731278	10.1016/j.bmcl.2014.03.081	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
24731278	10.1016/j.bmcl.2014.03.081	Acetylcholinesterase	1
24731278	10.1016/j.bmcl.2014.03.081	Cholinesterase	1

Data from ChEMBL 36 via Core Engine