Compound Detail

CHEMBL4852519

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CC(=O)NCCC(C(=O)NCc1ccccc1Cl)N(C)CCC=C1c2ccccc2CCc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4852519
Phase	Preclinical
Structure Type	MOL
InChI Key	LEGOKNATDVFGNL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.1

MW (Da)

5.40

ALogP

HBA

HBD

61.4

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA transporter 4 CHEMBL3699	IC50	4.75	4.74	17782.8	2
GABA transporter 2 CHEMBL4228	IC50	4.58	4.58	26302.7	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.54	4.54	28840.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA transporter 4	IC50	=	17782.79	nM	4.75	Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 4	IC50	=	18620.87	nM	4.73	Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 2	IC50	=	26302.68	nM	4.58	Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibit...	34015586
Sodium- and chloride-dependent GABA transporter 1	IC50	=	28840.32	nM	4.54	Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit...	34015586

PubMed	DOI	Target Context	# Activities
34015586	10.1016/j.ejmech.2021.113512	Sodium- and chloride-dependent GABA transporter 1	2
34015586	10.1016/j.ejmech.2021.113512	GABA transporter 4	2
34015586	10.1016/j.ejmech.2021.113512	GABA transporter 2	1
37837674	10.1016/j.ejmech.2023.115832	Acetylcholinesterase	1
37837674	10.1016/j.ejmech.2023.115832	Cholinesterase	1
37837674	10.1016/j.ejmech.2023.115832	Beta-secretase 1	1
37837674	10.1016/j.ejmech.2023.115832	Unchecked	1

Data from ChEMBL 36 via Core Engine