Compound Detail

CHEMBL4849966

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CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4849966
Phase	Preclinical
Structure Type	MOL
InChI Key	MPZAHLIJIKNRPR-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 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA transporter 4 CHEMBL3699	IC50	4.9	4.87	12589.2	2
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.55	4.55	28183.8	1
GABA transporter 2 CHEMBL4228	IC50	4.32	4.32	47863.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA transporter 4	IC50	=	12589.25	nM	4.9	Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 4	IC50	=	14454.4	nM	4.84	Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit...	34015586
Sodium- and chloride-dependent GABA transporter 1	IC50	=	28183.83	nM	4.55	Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 2	IC50	=	47863.01	nM	4.32	Inhibition of mouse GAT2 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