Compound Detail

CHEMBL3093452

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Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3093452
Phase	Preclinical
Structure Type	MOL
InChI Key	NHIKVVXPLBWTNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.42

ALogP

HBA

HBD

85.8

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	IC50	8.0	7.675	10.0	2
Mineralocorticoid receptor CHEMBL1994	IC50	7.16	7.16	70.0	1
Progesterone receptor CHEMBL208	IC50	6.27	6.27	540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	IC50	=	10.0	nM	8.0	Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknow...	24215891
Glucocorticoid receptor	IC50	=	45.0	nM	7.35	Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-...	24215891
Mineralocorticoid receptor	IC50	=	70.0	nM	7.16	Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence ...	24215891
Progesterone receptor	IC50	=	540.0	nM	6.27	Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown o...	24215891

PubMed	DOI	Target Context	# Activities
24215891	10.1016/j.bmcl.2013.10.052	Glucocorticoid receptor	3
24215891	10.1016/j.bmcl.2013.10.052	Unchecked	1
24215891	10.1016/j.bmcl.2013.10.052	Progesterone receptor	1
24215891	10.1016/j.bmcl.2013.10.052	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine