Compound Detail

CHEMBL4791461

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Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(C(F)(F)F)cc1)c1sccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4791461
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBIJKNQBLOSRQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.7

MW (Da)

5.88

ALogP

HBA

HBD

52.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA transporter 3 CHEMBL5205	IC50	4.88	4.88	13182.6	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.87	4.87	13489.6	1
GABA transporter 4 CHEMBL3699	IC50	4.77	4.745	16982.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA transporter 3	IC50	=	13182.57	nM	4.88	Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of...	31901745
Sodium- and chloride-dependent GABA transporter 1	IC50	=	13489.63	nM	4.87	Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of...	31901745
GABA transporter 4	IC50	=	16982.44	nM	4.77	Inhibition of mouse GAT4 expressed in HEK293 cell line assessed as inhibition of...	31901745
GABA transporter 4	IC50	=	19054.61	nM	4.72	Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of...	31901745

PubMed	DOI	Target Context	# Activities
31901745	10.1016/j.ejmech.2019.111920	GABA transporter 4	2
31901745	10.1016/j.ejmech.2019.111920	Sodium- and chloride-dependent GABA transporter 1	2
31901745	10.1016/j.ejmech.2019.111920	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine