Compound Detail

CHEMBL392499

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COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C)cc(Cl)c1)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL392499
Phase	Preclinical
Structure Type	MOL
InChI Key	UKKKPJSCGQJZAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.9

MW (Da)

6.00

ALogP

HBA

HBD

29.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.9

IC50 2 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	7.34	7.34	46.0	1
HFF CHEMBL614071	EC50	6.9	6.755	125.0	2
Mineralocorticoid receptor CHEMBL1994	IC50	6.03	6.03	940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	46.0	nM	7.34	Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in ...	17692519
HFF	EC50	=	125.0	nM	6.9	Antiinflammatory activity assessed as inhibition of IL1 stimulated IL6 productio...	17692519
HFF	EC50	=	245.0	nM	6.61	Antiinflammatory activity assessed as upregulation of aromatase in HFF cells by ...	17692519
Mineralocorticoid receptor	IC50	=	940.0	nM	6.03	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