Compound Detail

CHEMBL38835

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CC(C)(C)C12COC(c3ccc(N=C=S)cc3)(OC1)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL38835
Phase	Preclinical
Structure Type	MOL
InChI Key	YQBOEEPCDKMJBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

3.64

ALogP

HBA

HBD

40.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.21

Kd 2 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	Kd	7.33	7.33	47.0	1
GABA-A receptor; anion channel CHEMBL1907607	IC50	7.21	7.13	62.0	2
Gamma-aminobutyric acid receptor subunit gamma-1 CHEMBL296	Kd	7.14	7.14	72.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	Kd	=	47.0	nM	7.33	Apparent affinity by displacement of pre-incubated [35S]-TBPS from rat cortical ...	2033577
GABA-A receptor; anion channel	IC50	=	62.0	nM	7.21	Inhibition of [35S]TBPS binding to rat cortical membranes	2033577
Gamma-aminobutyric acid receptor subunit gamma-1	Kd	=	72.2	nM	7.14	Apparent affinity by displacement of preincubated [35S]TBPS from rat cortical ho...	2033577
GABA-A receptor; anion channel	IC50	=	90.0	nM	7.05	Inhibition of [35S]-TBPS binding to rat cortical membranes after 60 minute pre-i...	2033577

PubMed	DOI	Target Context	# Activities
2033577	10.1021/jm00109a002	GABA-A receptor; anion channel	4
2033577	10.1021/jm00109a002	Gamma-aminobutyric acid receptor subunit gamma-1	2

Data from ChEMBL 36 via Core Engine