Compound Detail

CHEMBL219561

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COc1ccc(C)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL219561
Phase	Preclinical
Structure Type	MOL
InChI Key	NZKHJRBHEWBIFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

4.98

ALogP

HBA

HBD

51.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

EC50 1 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	7.96	7.96	11.0	1
HFF CHEMBL614071	IC50	7.77	7.77	17.0	1
Mineralocorticoid receptor CHEMBL1994	IC50	7.04	7.04	91.0	1
HFF CHEMBL614071	EC50	7.02	7.02	95.0	1
Progesterone receptor CHEMBL208	IC50	6.28	6.28	525.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	11.0	nM	7.96	Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP ass...	17181172
HFF	IC50	=	17.0	nM	7.77	Inhibition of IL1-stimulated IL6 production in HFF cells	17181172
Mineralocorticoid receptor	IC50	=	91.0	nM	7.04	Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP ass...	17181172
HFF	EC50	=	95.0	nM	7.02	Induction of aromatase activity in HFF cells assessed as production of beta estr...	17181172
Progesterone receptor	IC50	=	525.0	nM	6.28	Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay	17181172

PubMed	DOI	Target Context	# Activities
17181172	10.1021/jm061273t	HFF	4
17181172	10.1021/jm061273t	HeLa	2
17181172	10.1021/jm061273t	Glucocorticoid receptor	1
17181172	10.1021/jm061273t	Mineralocorticoid receptor	1
17181172	10.1021/jm061273t	Progesterone receptor	1

Data from ChEMBL 36 via Core Engine