Compound Detail

CHEMBL4539102

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Cc1ccc(-c2nc3[nH]c(Cc4ccccc4)cc(=O)n3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539102
Phase	Preclinical
Structure Type	MOL
InChI Key	CBSMOYQXHBJFIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

2.98

ALogP

HBA

HBD

63.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.62

IC50 1 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172	EC50	6.62	5.77	240.0	2
Cortical neurone CHEMBL5314314	IC50	6.48	6.48	334.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; alpha-1/beta-2/gamma-2	EC50	=	240.0	nM	6.62	Positive allosteric modulation of recombinant human GABA receptor alpha1beta2gam...	31708184
Cortical neurone	IC50	=	334.0	nM	6.48	Antiepileptic actvity in C57BL/6 mouse Primary cortical neuron assessed as reduc...	31708184
GABA-A receptor; alpha-1/beta-2/gamma-2	EC50	=	12020.0	nM	4.92	Activation of recombinant human GABA receptor alpha1beta2gamma2 expressed in CHO...	31708184

PubMed	DOI	Target Context	# Activities
31708184	10.1016/j.ejmech.2019.111824	Mus musculus	6
31708184	10.1016/j.ejmech.2019.111824	GABA-A receptor; alpha-1/beta-2/gamma-2	4
31708184	10.1016/j.ejmech.2019.111824	Unchecked	2
31708184	10.1016/j.ejmech.2019.111824	Cortical neurone	1
31708184	10.1016/j.ejmech.2019.111824	ADMET	1

Data from ChEMBL 36 via Core Engine