Compound Detail

CHEMBL174535

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C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL174535
Phase	Preclinical
Structure Type	MOL
InChI Key	FESCSZDQOFYRDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

2.48

ALogP

HBA

HBD

32.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.17

Kd 2 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122	Ki	8.17	8.17	6.8	1
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 CHEMBL4523641	Ki	8.17	8.17	6.8	1
Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112	Kd	8.15	8.15	7.0	1
GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130	Ki	7.38	7.38	42.1	1
GABA A receptor alpha-2/beta-2/gamma-2 CHEMBL2111413	Ki	7.38	7.38	42.1	1
GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120	Ki	7.32	7.32	47.4	1
GABA A receptor alpha-3/beta-2/gamma-2 CHEMBL2111339	Ki	7.32	7.32	47.4	1
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Kd	7.12	7.12	76.0	1
GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121	Ki	7.12	7.12	76.3	1
GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172	Ki	7.12	7.12	76.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2	Ki	=	6.8	nM	8.17	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor...	10633039
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2	Ki	=	6.8	nM	8.17	Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA...	35218882
Gamma-aminobutyric acid receptor subunit alpha-5	Kd	=	7.0	nM	8.15	Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor	18537233
GABA-A receptor; alpha-2/beta-3/gamma-2	Ki	=	42.1	nM	7.38	Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ...	10633039
GABA A receptor alpha-2/beta-2/gamma-2	Ki	=	42.1	nM	7.38	Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA...	35218882
GABA-A receptor; alpha-3/beta-3/gamma-2	Ki	=	47.4	nM	7.32	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor...	10633039
GABA A receptor alpha-3/beta-2/gamma-2	Ki	=	47.4	nM	7.32	Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA...	35218882
Gamma-aminobutyric acid receptor subunit alpha-1	Kd	=	76.0	nM	7.12	Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor	18537233
GABA-A receptor; alpha-1/beta-3/gamma-2	Ki	=	76.3	nM	7.12	Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor...	10633039
GABA-A receptor; alpha-1/beta-2/gamma-2	Ki	=	76.3	nM	7.12	Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA...	35218882

PubMed	DOI	Target Context	# Activities
10633039	10.1021/jm990341r	GABA-A receptor; alpha-1/beta-3/gamma-2	1
10633039	10.1021/jm990341r	GABA-A receptor; alpha-2/beta-3/gamma-2	1
10633039	10.1021/jm990341r	GABA-A receptor; alpha-3/beta-3/gamma-2	1
10633039	10.1021/jm990341r	GABA-A receptor; alpha-5/beta-3/gamma-2	1
10633039	10.1021/jm990341r	GABA-A receptor; alpha-6/beta-3/gamma-2	1
10633039	10.1021/jm990341r	Unchecked	1
18537233	10.1021/jm701433b	Gamma-aminobutyric acid receptor subunit alpha-1	1
18537233	10.1021/jm701433b	Gamma-aminobutyric acid receptor subunit alpha-5	1
35218882	10.1016/j.bmcl.2022.128637	GABA-A receptor; alpha-1/beta-2/gamma-2	1
35218882	10.1016/j.bmcl.2022.128637	GABA A receptor alpha-2/beta-2/gamma-2	1
35218882	10.1016/j.bmcl.2022.128637	GABA A receptor alpha-3/beta-2/gamma-2	1
35218882	10.1016/j.bmcl.2022.128637	Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2	1
35218882	10.1016/j.bmcl.2022.128637	Unchecked	1

Data from ChEMBL 36 via Core Engine