Compound Detail

CHEMBL4129538

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COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4129538
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAYDBBPQIIXBHO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

5.03

ALogP

HBA

HBD

59.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.08

Ki 1 meas. best 5.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	Ki	5.67	5.67	2138.0	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	5.08	5.08	8317.6	1
GABA transporter 4 CHEMBL3699	IC50	4.41	4.395	38904.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	Ki	=	2137.96	nM	5.67	Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra...	29886082
Sodium- and chloride-dependent GABA transporter 1	IC50	=	8317.64	nM	5.08	Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G...	29886082
GABA transporter 4	IC50	=	38904.51	nM	4.41	Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]G...	29886082
GABA transporter 4	IC50	=	41686.94	nM	4.38	Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G...	29886082

PubMed	DOI	Target Context	# Activities
29886082	10.1016/j.bmc.2018.05.049	Sodium- and chloride-dependent GABA transporter 1	2
29886082	10.1016/j.bmc.2018.05.049	GABA transporter 4	2
29886082	10.1016/j.bmc.2018.05.049	GABA transporter 3	1

Data from ChEMBL 36 via Core Engine