Compound Detail

CHEMBL2326030

Enter ChEMBL ID:

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

Cc1ccsc1C(=CCCN(C)[C@H]1CCCC[C@@H]1C(=O)O)c1sccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326030
Phase	Preclinical
Structure Type	MOL
InChI Key	WVEAQTILSGURKS-HKUYNNGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.6

MW (Da)

5.82

ALogP

HBA

HBD

40.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 4.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA transporter 2 CHEMBL4228	IC50	4.44	4.2867	36000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA transporter 2	IC50	=	36000.0	nM	4.44	Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK293 cells after 3 mi...	23398473
GABA transporter 2	IC50	=	62200.0	nM	4.21	Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3...	25882526
GABA transporter 2	IC50	=	61659.5	nM	4.21	Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3...	25882526

PubMed	DOI	Target Context	# Activities
23398473	10.1021/jm301872x	GABA transporter 2	4
23398473	10.1021/jm301872x	Sodium- and chloride-dependent GABA transporter 1	2
25882526	10.1016/j.bmc.2015.03.060	GABA transporter 2	2
25882526	10.1016/j.bmc.2015.03.060	Sodium- and chloride-dependent GABA transporter 1	2
25882526	10.1016/j.bmc.2015.03.060	GABA transporter 3	2
25882526	10.1016/j.bmc.2015.03.060	GABA transporter 4	2
23398473	10.1021/jm301872x	Unchecked	1
23398473	10.1021/jm301872x	GABA transporter 4	1
23398473	10.1021/jm301872x	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine