Compound Detail

CHEMBL40804

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NC[C@H]1CC(=O)NO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL40804
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHCZZTNIHDWRNS-GSVOUGTGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

116.1

MW (Da)

-1.23

ALogP

HBA

HBD

64.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	IC50	6.85	6.56	140.0	2
Gamma-aminobutyric acid receptor subunit gamma-1 CHEMBL296	IC50	6.6	6.6	250.0	1
GABA transporter CHEMBL2111478	IC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	IC50	=	140.0	nM	6.85	In vitro inhibition of [3H]THIP binding to Gamma-aminobutyric acid receptor in r...	2999396
Gamma-aminobutyric acid receptor subunit gamma-1	IC50	=	250.0	nM	6.6	In vitro inhibition of [3H]GABA binding to Gamma-aminobutyric acid receptor of r...	2999396
GABA-A receptor; anion channel	IC50	=	540.0	nM	6.27	In vitro inhibition of [3H]P4S binding to Gamma-aminobutyric acid receptor of ra...	2999396
GABA transporter	IC50	=	70000.0	nM	4.16	In vivo inhibition of GABA uptake in rat brain synaptic membranes	2999396

PubMed	DOI	Target Context	# Activities
2999396	10.1021/jm00149a012	GABA-A receptor; anion channel	2
2999396	10.1021/jm00149a012	Felis catus	1
2999396	10.1021/jm00149a012	Gamma-aminobutyric acid receptor subunit gamma-1	1
2999396	10.1021/jm00149a012	GABA transporter	1

Data from ChEMBL 36 via Core Engine