Compound Detail

CHEMBL339797

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CC(C)n1c(=O)c2c(-c3ccc(F)cc3)ncn2c2cccc(Cl)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339797
Phase	Preclinical
Structure Type	MOL
InChI Key	WAUIYPZGHZJRCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.8

MW (Da)

4.69

ALogP

HBA

HBD

39.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.84

EC50 1 meas. best 8.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.69	8.69	2.0	1
GABA-A receptor; anion channel CHEMBL1907607	Ki	7.84	7.84	14.6	1
Unchecked CHEMBL612545	Ki	7.84	7.84	14.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2.04	nM	8.69	Partial agonist activity at GABAA/benzodiazepine receptor complex (unknown origi...	34998058
GABA-A receptor; anion channel	Ki	=	14.6	nM	7.84	Binding affinity against benzodiazepine receptor (BzR) in rat cortical membranes...	8809170
Unchecked	Ki	=	14.6	nM	7.84	Displacement of [3H]flunitrazepam from GABAA/benzodiazepine receptor complex (un...	34998058

PubMed	DOI	Target Context	# Activities
8809170	10.1021/jm960070+	GABA-A receptor; anion channel	2
34998058	10.1016/j.ejmech.2021.114085	Unchecked	2
8809170	10.1021/jm960070+	GABA-A receptor; alpha-1/beta-2/gamma-2	1
8809170	10.1021/jm960070+	GABA A receptor alpha-3/beta-2/gamma-2	1
8809170	10.1021/jm960070+	Mus musculus	1

Data from ChEMBL 36 via Core Engine