Compound Detail

CHEMBL400609

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COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL400609
Phase	Preclinical
Structure Type	MOL
InChI Key	ARAFJNZXJVLHDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

5.05

ALogP

HBA

HBD

53.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.66

EC50 1 meas. best 6.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	7.66	7.66	22.0	1
Progesterone receptor CHEMBL208	IC50	6.55	6.55	280.0	1
Mineralocorticoid receptor CHEMBL1994	IC50	6.3	6.3	500.0	1
HFF CHEMBL614071	EC50	6.18	6.18	660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	22.0	nM	7.66	Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ...	17692519
Progesterone receptor	IC50	=	280.0	nM	6.55	Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in in...	17692519
Mineralocorticoid receptor	IC50	=	500.0	nM	6.3	Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor i...	17692519
HFF	EC50	=	660.0	nM	6.18	Antiinflammatory activity assessed as upregulation of aromatase in HFF cells by ...	17692519

PubMed	DOI	Target Context	# Activities
17692519	10.1016/j.bmcl.2007.07.031	HFF	4
17692519	10.1016/j.bmcl.2007.07.031	Glucocorticoid receptor	1
17692519	10.1016/j.bmcl.2007.07.031	Progesterone receptor	1
17692519	10.1016/j.bmcl.2007.07.031	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine