Compound Detail

CHEMBL522066

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Cn1c(-c2ccc(-c3ccncc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522066
Phase	Preclinical
Structure Type	MOL
InChI Key	LXGZRMOAZHRDOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.4

MW (Da)

6.32

ALogP

HBA

HBD

43.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.0

EC50 1 meas. best 5.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235	IC50	9.0	9.0	1.0	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910	IC50	8.7	8.7	2.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	5.11	5.11	7700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	1.0	nM	9.0	Inhibition of human 11beta HSD1 by SPA assay	18440811
11-beta-hydroxysteroid dehydrogenase 1	IC50	=	2.0	nM	8.7	Inhibition of mouse 11beta HSD1 by SPA assay	18440811
Nuclear receptor subfamily 1 group I member 2	EC50	=	7700.0	nM	5.11	Agonist activity at human PXR	18440811

PubMed	DOI	Target Context	# Activities
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
18440811	10.1016/j.bmcl.2008.04.013	11-beta-hydroxysteroid dehydrogenase type 2	1

Data from ChEMBL 36 via Core Engine