Compound Detail

CHEMBL235063

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COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1Cl)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL235063
Phase	Preclinical
Structure Type	MOL
InChI Key	AAJNWJFLYOFHIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.8

MW (Da)

5.56

ALogP

HBA

HBD

53.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.77

EC50 2 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	7.77	7.77	17.0	1
HFF CHEMBL614071	EC50	7.7	7.61	20.0	2
Progesterone receptor CHEMBL208	IC50	6.85	6.85	140.0	1
Mineralocorticoid receptor CHEMBL1994	IC50	6.5	6.5	320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	17.0	nM	7.77	Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ...	17692519
HFF	EC50	=	20.0	nM	7.7	Antiinflammatory activity assessed as inhibition of IL1 stimulated IL6 productio...	17692519
HFF	EC50	=	30.0	nM	7.52	Antiinflammatory activity assessed as upregulation of aromatase in HFF cells by ...	17692519
Progesterone receptor	IC50	=	140.0	nM	6.85	Displacement of TAMRA labeled Dexamethasone at human progesterone receptor in in...	17692519
Mineralocorticoid receptor	IC50	=	320.0	nM	6.5	Displacement of TAMRA labeled mifepristone at human mineralocorticoid receptor i...	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