Compound Detail

CHEMBL55570

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COc1ccc(-c2cc(-c3noc(C4CC4)n3)c(=O)n(C)c2-c2ccncc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55570
Phase	Preclinical
Structure Type	MOL
InChI Key	MHVBIDYSCZQVSY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

4.05

ALogP

HBA

HBD

83.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120	Ki	7.22	7.22	60.0	1
GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130	Ki	6.62	6.62	240.0	1
GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121	Ki	6.51	6.51	310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2	Ki	=	60.0	nM	7.22	Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-a...	11960500
GABA-A receptor; alpha-2/beta-3/gamma-2	Ki	=	240.0	nM	6.62	Displacement of [3H]Ro-151788 from human Gamma-aminobutyric acid A receptor alph...	11960500
GABA-A receptor; alpha-1/beta-3/gamma-2	Ki	=	310.0	nM	6.51	Inhibition of [3H]Ro-151788 binding to human GABA A receptor (alpha-1-beta-3-gam...	11960500

PubMed	DOI	Target Context	# Activities
11960500	10.1021/jm0110789	GABA-A receptor; alpha-1/beta-3/gamma-2	2
11960500	10.1021/jm0110789	GABA-A receptor; alpha-2/beta-3/gamma-2	2
11960500	10.1021/jm0110789	GABA-A receptor; alpha-3/beta-3/gamma-2	2

Data from ChEMBL 36 via Core Engine