Compound Detail

CHEMBL4127205

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127205
Phase	Preclinical
Structure Type	MOL
InChI Key	FIMGDGAVMNCSGS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.90

ALogP

HBA

HBD

59.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.6

Ki 1 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	Ki	5.28	5.28	5248.1	1
Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445	IC50	4.6	4.6	25118.9	1
GABA transporter 4 CHEMBL3699	IC50	4.46	4.415	34673.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium- and chloride-dependent GABA transporter 1	Ki	=	5248.07	nM	5.28	Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membra...	29886082
Sodium- and chloride-dependent GABA transporter 1	IC50	=	25118.86	nM	4.6	Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]G...	29886082
GABA transporter 4	IC50	=	34673.69	nM	4.46	Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]G...	29886082
GABA transporter 4	IC50	=	42657.95	nM	4.37	Inhibition of mouse GAT3 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