Compound Detail

CHEMBL444045

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CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1c(Br)cccc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL444045
Phase	Preclinical
Structure Type	MOL
InChI Key	LWUDDYHYYNNIQI-UHFFFAOYSA-N

Ro-166028

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.3

MW (Da)

3.88

ALogP

HBA

HBD

64.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.22

Ki 2 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	Ki	9.3	8.65	0.5	2
GABA-A receptor; anion channel CHEMBL1907607	IC50	9.22	8.715	0.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	Ki	=	0.5	nM	9.3	Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ...	8390574
GABA-A receptor; anion channel	IC50	=	0.6	nM	9.22	Inhibition of radiolabeled antagonist [3H]-Ro- 15-1788 binding to benzodiazepine...	2552115
GABA-A receptor; anion channel	IC50	=	6.1	nM	8.21	Ability to allosterically modulate the binding of [35S]TBPS to gamma-aminobutyri...	9016329
GABA-A receptor; anion channel	Ki	=	10.0	nM	8.0	Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz...	8390574

PubMed	DOI	Target Context	# Activities
8390574	10.1021/jm00065a004	GABA-A receptor; anion channel	3
2552115	10.1021/jm00130a010	GABA-A receptor; anion channel	2
9016329	10.1021/jm960021x	GABA-A receptor; anion channel	1
9016329	10.1021/jm960021x	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine