Compound Detail

CHEMBL2023584

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O=C(N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)N(C1CCCCC1)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2023584
Phase	Preclinical
Structure Type	MOL
InChI Key	IKIIZIZOUKJDOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.1

MW (Da)

4.51

ALogP

HBA

HBD

90.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910	EC50	7.43	7.43	37.0	1
11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235	EC50	6.92	6.92	121.0	1
11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746	EC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
11-beta-hydroxysteroid dehydrogenase 1	EC50	=	37.0	nM	7.43	Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis...	22440625
11-beta-hydroxysteroid dehydrogenase 1	EC50	=	121.0	nM	6.92	Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis...	22440625
11-beta-hydroxysteroid dehydrogenase type 2	EC50	=	2200.0	nM	5.66	Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortis...	22440625

PubMed	DOI	Target Context	# Activities
22440625	10.1016/j.bmcl.2012.02.095	11-beta-hydroxysteroid dehydrogenase 1	2
22440625	10.1016/j.bmcl.2012.02.095	11-beta-hydroxysteroid dehydrogenase type 2	2
22440625	10.1016/j.bmcl.2012.02.095	Unchecked	1

Data from ChEMBL 36 via Core Engine