Compound Detail

CHEMBL2387671

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O=C(O)C1CCCN(CCO/C=C\c2ccc(F)cc2Cc2ccccc2F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2387671
Phase	Preclinical
Structure Type	MOL
InChI Key	KTUNXHGQFWELDZ-XFXZXTDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

4.34

ALogP

HBA

HBD

49.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	6.2	6.2	631.0	1
GABA transporter 4 CHEMBL3699	IC50	4.71	4.71	19498.5	1
Unchecked CHEMBL612545	IC50	4.22	4.22	60256.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	IC50	=	630.96	nM	6.2	Inhibition of mouse GAT1 expressed in HEK cells assessed as inhibition of [3H]-G...	23598250
GABA transporter 4	IC50	=	19498.45	nM	4.71	Inhibition of mouse GAT3 expressed in HEK cells assessed as inhibition of [3H]-G...	23598250
Unchecked	IC50	=	60255.96	nM	4.22	Inhibition of mouse GAT4 expressed in HEK cells assessed as inhibition of [3H]-G...	23598250

PubMed	DOI	Target Context	# Activities
23598250	10.1016/j.bmc.2013.02.056	GABA transporter 4	1
23598250	10.1016/j.bmc.2013.02.056	GABA transporter 3	1
23598250	10.1016/j.bmc.2013.02.056	Unchecked	1
23598250	10.1016/j.bmc.2013.02.056	Sodium- and chloride-dependent GABA transporter 1	1

Data from ChEMBL 36 via Core Engine