Compound Detail

CHEMBL537887

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C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL537887
Phase	Preclinical
Structure Type	MOL
InChI Key	KJWIQMYKCALYDM-UHFFFAOYSA-N
Parent Compound	CHEMBL395506
Active Moiety	CHEMBL395506

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.5

MW (Da)

5.68

ALogP

HBA

HBD

30.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	6.96	6.96	110.0	1
Fibroblast CHEMBL613838	IC50	6.58	6.58	260.0	1
Progesterone receptor CHEMBL208	IC50	6.21	6.21	620.0	1

Parameter	Value	Units	Species
T1/2	0.08333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	110.0	nM	6.96	Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence...	17681466
Fibroblast	IC50	=	260.0	nM	6.58	Inhibition of IL1-induced IL6 production in foreskin fibroblasts after 24 hrs	17681466
Progesterone receptor	IC50	=	620.0	nM	6.21	Displacement of RU486 from human progesterone receptor by fluorescence polarizat...	17681466

PubMed	DOI	Target Context	# Activities
17681466	10.1016/j.bmcl.2007.07.021	Fibroblast	2
17681466	10.1016/j.bmcl.2007.07.021	Glucocorticoid receptor	1
17681466	10.1016/j.bmcl.2007.07.021	Progesterone receptor	1
17681466	10.1016/j.bmcl.2007.07.021	Mineralocorticoid receptor	1
17681466	10.1016/j.bmcl.2007.07.021	Estrogen receptor	1
17681466	10.1016/j.bmcl.2007.07.021	Liver microsomes	1

Data from ChEMBL 36 via Core Engine