Compound Detail

CHEMBL4563704

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CC[C@](C(=O)NC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4563704
Phase	Preclinical
Structure Type	MOL
InChI Key	GNTBTYMOCOFKNB-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.9

MW (Da)

3.57

ALogP

HBA

HBD

80.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	IC50	6.94	6.94	115.0	1
Glucocorticoid receptor CHEMBL2034	IC50	5.5	5.5	3200.0	1

Parameter	Value	Units	Species
CL	67.0	mL.min-1.kg-1	Rattus norvegicus
F	21.0	%	Rattus norvegicus
T1/2	0.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	IC50	=	115.0	nM	6.94	Antagonist activity at human full-length MCR assessed as inhibition of receptor ...	27161805
Glucocorticoid receptor	IC50	=	3200.0	nM	5.5	Antagonist activity at glucocorticoid receptor (unknown origin) by PathHunter as...	27161805

PubMed	DOI	Target Context	# Activities
27161805	10.1016/j.bmcl.2016.04.052	ADMET	5
31104995	10.1016/j.bmcl.2019.04.024	ADMET	2
27161805	10.1016/j.bmcl.2016.04.052	Glucocorticoid receptor	2
31104995	10.1016/j.bmcl.2019.04.024	Glucocorticoid receptor	1
31104995	10.1016/j.bmcl.2019.04.024	No relevant target	1
27161805	10.1016/j.bmcl.2016.04.052	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine