Compound Detail

CHEMBL137392

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CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL137392
Phase	Preclinical
Structure Type	MOL
InChI Key	PGFMBHKYSULPEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.3

MW (Da)

1.67

ALogP

HBA

HBD

99.6

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.33

Ki 1 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Steryl-sulfatase CHEMBL3559	IC50	10.33	8.55	0.0	3
ADMET CHEMBL612558	Ki	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Steryl-sulfatase	IC50	=	0.047	nM	10.33	Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate af...	31129450
Steryl-sulfatase	IC50	=	22.0	nM	7.66	Inhibitory activity against purified human steroid sulfatase (STS)	12213072
Steryl-sulfatase	IC50	=	22.0	nM	7.66	Inhibition of steroid sulfatase	14584960
ADMET	Ki	=	900.0	nM	6.05	Inhibition constant as dissociation constant of the noncovalent (STS) enzyme-inh...	12213072

PubMed	DOI	Target Context	# Activities
12213072	10.1021/jm020878w	ADMET	3
14584960	10.1021/jm030926s	MCF7	3
12213072	10.1021/jm020878w	Steryl-sulfatase	1
14584960	10.1021/jm030926s	Steryl-sulfatase	1
14584960	10.1021/jm030926s	Estrogen receptor	1
14584960	10.1021/jm030926s	Estrogen receptor beta	1
31129450	10.1016/j.ejmech.2019.05.023	Steryl-sulfatase	1

Data from ChEMBL 36 via Core Engine