Compound Detail

CHEMBL4860167

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4860167
Phase	Preclinical
Structure Type	MOL
InChI Key	YGMLLFAUADCZIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.7

MW (Da)

5.06

ALogP

HBA

HBD

61.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA transporter 4 CHEMBL3699	IC50	5.25	5.06	5623.4	2
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.86	4.86	13803.8	1
GABA transporter 2 CHEMBL4228	IC50	4.81	4.81	15488.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA transporter 4	IC50	=	5623.41	nM	5.25	Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 4	IC50	=	13489.63	nM	4.87	Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibit...	34015586
Sodium- and chloride-dependent GABA transporter 1	IC50	=	13803.84	nM	4.86	Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibit...	34015586
GABA transporter 2	IC50	=	15488.17	nM	4.81	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