Compound Detail

CHEMBL1080588

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FC(F)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1080588
Phase	Preclinical
Structure Type	MOL
InChI Key	AFJRYPJIKHMNGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

352.1

MW (Da)

3.19

ALogP

HBA

HBD

48.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122	Ki	8.34	8.34	4.6	1
Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112	Ki	8.34	8.34	4.6	1
GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120	Ki	7.1	7.1	80.0	1
Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026	Ki	7.1	7.1	80.0	1
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	6.76	6.76	174.0	1
GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121	Ki	6.76	6.76	174.0	1
GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130	Ki	6.73	6.73	185.0	1
Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956	Ki	6.73	6.73	185.0	1

Parameter	Value	Units	Species
CL	-	mL.min-1.kg-1	Rattus norvegicus
CL	2.9	mL.min-1.kg-1	Rattus norvegicus
CL	-	mL.min-1.kg-1	Homo sapiens
F	89.0	%	Rattus norvegicus
T1/2	4.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2	Ki	=	4.6	nM	8.34	Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 rec...	19762240
Gamma-aminobutyric acid receptor subunit alpha-5	Ki	=	4.6	nM	8.34	Binding affinity to GABA-A alpha5 (unknown origin)	31738537
GABA-A receptor; alpha-3/beta-3/gamma-2	Ki	=	80.0	nM	7.1	Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 rec...	19762240
Gamma-aminobutyric acid receptor subunit alpha-3	Ki	=	80.0	nM	7.1	Binding affinity to GABA-A alpha3 (unknown origin)	31738537
GABA-A receptor; alpha-1/beta-3/gamma-2	Ki	=	174.0	nM	6.76	Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 rec...	19762240
Gamma-aminobutyric acid receptor subunit alpha-1	Ki	=	174.0	nM	6.76	Binding affinity to GABA-A alpha1 (unknown origin)	31738537
GABA-A receptor; alpha-2/beta-3/gamma-2	Ki	=	185.0	nM	6.73	Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 rec...	19762240
Gamma-aminobutyric acid receptor subunit alpha-2	Ki	=	185.0	nM	6.73	Binding affinity to GABA-A alpha2 (unknown origin)	31738537

PubMed	DOI	Target Context	# Activities
19762240	10.1016/j.bmcl.2009.08.053	Rattus norvegicus	9
19762240	10.1016/j.bmcl.2009.08.053	ADMET	4
19762240	10.1016/j.bmcl.2009.08.053	No relevant target	2
31738537	10.1021/acs.jmedchem.9b01312	Gamma-aminobutyric acid receptor subunit alpha-5	2
31738537	10.1021/acs.jmedchem.9b01312	Gamma-aminobutyric acid receptor subunit alpha-3	2
31738537	10.1021/acs.jmedchem.9b01312	Gamma-aminobutyric acid receptor subunit alpha-2	2
31738537	10.1021/acs.jmedchem.9b01312	Gamma-aminobutyric acid receptor subunit alpha-1	2
19762240	10.1016/j.bmcl.2009.08.053	Gamma-aminobutyric acid receptor subunit alpha-3	1
19762240	10.1016/j.bmcl.2009.08.053	GABA-A receptor; alpha-5/beta-3/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	GABA A receptor alpha-2/beta-2/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	GABA-A receptor; alpha-1/beta-2/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	Cynomolgus monkey	1
19762240	10.1016/j.bmcl.2009.08.053	Mus musculus	1
19762240	10.1016/j.bmcl.2009.08.053	GABA-A receptor; alpha-3/beta-3/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	GABA-A receptor; alpha-2/beta-3/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	GABA-A receptor; alpha-1/beta-3/gamma-2	1
19762240	10.1016/j.bmcl.2009.08.053	GABA A receptor alpha-5/beta-3/gamma-2	1

Data from ChEMBL 36 via Core Engine