Compound Detail

CHEMBL2113122

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N[C@@H](CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113122
Phase	Preclinical
Structure Type	MOL
InChI Key	VNESGVWLCUTKMJ-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.3

MW (Da)

3.11

ALogP

HBA

HBD

92.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Excitatory amino acid transporter 2 CHEMBL4973	IC50	7.22	7.22	60.0	1
Excitatory amino acid transporter 1 CHEMBL3085	IC50	7.0	7.0	100.0	1
Excitatory amino acid transporter 3 CHEMBL2721	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Excitatory amino acid transporter 2	IC50	=	60.0	nM	7.22	Inhibitory concentration against glutamate uptake in HEK cells expressing human ...	16165356
Excitatory amino acid transporter 1	IC50	=	100.0	nM	7.0	Inhibitory concentration against glutamate uptake in HEK cells expressing human ...	16165356
Excitatory amino acid transporter 3	IC50	=	500.0	nM	6.3	Inhibitory concentration against glutamate uptake in HEK cells expressing human ...	16165356

PubMed	DOI	Target Context	# Activities
16165356	10.1016/j.bmcl.2005.08.003	Excitatory amino acid transporter 2	2
16165356	10.1016/j.bmcl.2005.08.003	Excitatory amino acid transporter 3	1
16165356	10.1016/j.bmcl.2005.08.003	Excitatory amino acid transporter 1	1

Data from ChEMBL 36 via Core Engine