Compound Detail

CHEMBL4464729

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Cl.O=C(O)C1CCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4464729
Phase	Preclinical
Structure Type	MOL
InChI Key	MZNPTTQFPOIFFO-RRHSQXQGSA-N
Parent Compound	CHEMBL4454389
Active Moiety	CHEMBL4454389

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.3

MW (Da)

4.42

ALogP

HBA

HBD

62.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.64

Ki 1 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	Ki	6.41	6.41	389.1	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	5.64	5.64	2290.9	1
GABA transporter 3 CHEMBL5205	IC50	4.27	4.27	53703.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	Ki	=	389.05	nM	6.41	Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass...	31097402
Sodium- and chloride-dependent GABA transporter 1	IC50	=	2290.87	nM	5.64	Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]...	31097402
GABA transporter 3	IC50	=	53703.18	nM	4.27	Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]...	31097402

PubMed	DOI	Target Context	# Activities
31097402	10.1016/j.bmc.2019.05.001	GABA transporter 4	4
31097402	10.1016/j.bmc.2019.05.001	Sodium- and chloride-dependent GABA transporter 1	2
31097402	10.1016/j.bmc.2019.05.001	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine