Compound Detail

CHEMBL496495

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CCSc1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496495
Phase	Preclinical
Structure Type	MOL
InChI Key	FOYQEHAQUNUUQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.5

MW (Da)

8.04

ALogP

HBA

HBD

30.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.33

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910	IC50	8.33	8.33	4.7	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235	IC50	7.96	7.96	11.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	4.7	nM	8.33	Inhibition of mouse 11beta HSD1 by SPA assay	18440811
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	11.0	nM	7.96	Inhibition of human 11beta HSD1 by SPA assay	18440811
Nuclear receptor subfamily 1 group I member 2	EC50	=	1700.0	nM	5.77	Agonist activity at human PXR	18440811

PubMed	DOI	Target Context	# Activities
18440811	10.1016/j.bmcl.2008.04.013	11-beta-hydroxysteroid dehydrogenase type 2	2
18440811	10.1016/j.bmcl.2008.04.013	11-beta-hydroxysteroid dehydrogenase 1	2
18440811	10.1016/j.bmcl.2008.04.013	Mus musculus	2
18440811	10.1016/j.bmcl.2008.04.013	Nuclear receptor subfamily 1 group I member 2	2

Data from ChEMBL 36 via Core Engine