Compound Detail

CHEMBL3775354

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O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3775354
Phase	Preclinical
Structure Type	MOL
InChI Key	IUNMCWAQRZVEND-GGAORHGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.5

MW (Da)

4.11

ALogP

HBA

HBD

49.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.42

Ki 1 meas. best 4.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	Ki	4.51	4.51	31045.6	1
GABA transporter 4 CHEMBL3699	IC50	4.42	4.31	37583.7	2
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.39	4.39	40831.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	Ki	=	31045.6	nM	4.51	Displacement of NO 711 from mouse GAT1 expressed in HEK293 cell membranes after ...	27039250
GABA transporter 4	IC50	=	37583.74	nM	4.42	Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake p...	27039250
Sodium- and chloride-dependent GABA transporter 1	IC50	=	40831.94	nM	4.39	Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake p...	27039250
GABA transporter 4	IC50	=	62517.27	nM	4.2	Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake p...	27039250

PubMed	DOI	Target Context	# Activities
27039250	10.1016/j.bmc.2016.03.038	Sodium- and chloride-dependent GABA transporter 1	2
27039250	10.1016/j.bmc.2016.03.038	GABA transporter 4	2
27039250	10.1016/j.bmc.2016.03.038	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine