Compound Detail

CHEMBL144718

Enter ChEMBL ID:

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

Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL144718
Phase	Preclinical
Structure Type	MOL
InChI Key	QUBHUQVCFZIJRF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

308.4

MW (Da)

3.59

ALogP

HBA

HBD

58.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20N2O2
MW	308.38
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	0.03

Activity Summary

Ki 7 meas. best 7.31

IC50 4 meas. best 6.43

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	Ki	7.31	7.31	49.0	2
GABA A receptor alpha-5/beta-3/gamma-2 CHEMBL2111374	Ki	7.31	7.31	49.0	1
Unchecked CHEMBL612545	Ki	7.31	7.31	49.0	2
GABA-A receptor; anion channel CHEMBL1907607	IC50	6.43	6.43	370.0	1
GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121	Ki	6.43	6.43	370.0	2
Rattus norvegicus CHEMBL376	IC50	6.43	6.43	370.0	1
GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172	IC50	5.75	5.745	1800.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	Ki	=	49.0	nM	7.31	In vitro inhibition of [3H]muscimol to rat brain synaptic membranes	11150163
GABA-A receptor; anion channel	Ki	=	49.0	nM	7.31	Displacement of [3H]muscimol from rat brain gamma-aminobutyric-acid GABA-A recep...	15658856
GABA A receptor alpha-5/beta-3/gamma-2	Ki	=	49.0	nM	7.31	Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain mem...	16480274
Unchecked	Ki	=	49.0	nM	7.31	Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat brain syn...	17375905
Unchecked	Ki	=	49.0	nM	7.31	Displacement of [3H]muscimol from GABAA in rat synaptic membrane by scintillatio...	20355712
GABA-A receptor; anion channel	IC50	=	370.0	nM	6.43	Inhibition of Gamma-aminobutyric acid A (GABA-A) receptor in vitro by whole-cell...	11150163
Rattus norvegicus	IC50	=	370.0	nM	6.43	In vitro concentration required to inhibit peak currents in cerebral cortical ne...	15658856
GABA-A receptor; alpha-1/beta-3/gamma-2	Ki	=	370.0	nM	6.43	Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ooc...	16480274
GABA-A receptor; alpha-1/beta-3/gamma-2	Ki	=	370.0	nM	6.43	Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ...	17375905
GABA-A receptor; alpha-1/beta-2/gamma-2	IC50	=	1800.0	nM	5.75	Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in ...	20355712
GABA-A receptor; alpha-1/beta-2/gamma-2	IC50	=	1819.7	nM	5.74	Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in ...	20355712

Literature References

PubMed	DOI	Target Context	# Activities
11150163	10.1021/jm000371q	GABA-A receptor; anion channel	2
17375905	10.1021/jm070038n	Unchecked	2
20355712	10.1021/jm100106r	GABA-A receptor; alpha-1/beta-2/gamma-2	2
15658856	10.1021/jm049256w	GABA-A receptor; anion channel	1
15658856	10.1021/jm049256w	Rattus norvegicus	1
16480274	10.1021/jm050987l	GABA A receptor alpha-5/beta-3/gamma-2	1
16480274	10.1021/jm050987l	GABA-A receptor; alpha-1/beta-3/gamma-2	1
16480274	10.1021/jm050987l	Unchecked	1
17375905	10.1021/jm070038n	GABA-A receptor; alpha-1/beta-3/gamma-2	1
20355712	10.1021/jm100106r	Unchecked	1

Data from ChEMBL 36 via Core Engine