Compound Detail

CHEMBL592043

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O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL592043
Phase	Preclinical
Structure Type	MOL
InChI Key	BBWVBLPWIQCZOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.3

MW (Da)

4.11

ALogP

HBA

HBD

50.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234	IC50	7.52	7.52	30.0	1
Estrogen receptor CHEMBL206	IC50	6.0	6.0	1000.0	1
Androgen receptor CHEMBL1871	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
17-beta-hydroxysteroid dehydrogenase type 3	IC50	=	30.0	nM	7.52	Inhibition of human 17beta-HSD3 expressed in HeLa cells	19954971
Estrogen receptor	IC50	=	1000.0	nM	6.0	Agonist activity at ER by reporter gene assay	19954971
Androgen receptor	IC50	=	6000.0	nM	5.22	Antagonist activity at AR by reporter gene assay	19954971

PubMed	DOI	Target Context	# Activities
19954971	10.1016/j.bmcl.2009.10.111	Androgen receptor	2
19954971	10.1016/j.bmcl.2009.10.111	Estrogen receptor	2
19954971	10.1016/j.bmcl.2009.10.111	Glucocorticoid receptor	2
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 3	1
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 1	1
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 2	1

Data from ChEMBL 36 via Core Engine