Compound Detail

CHEMBL4475012

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NC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4475012
Phase	Preclinical
Structure Type	MOL
InChI Key	WSOYYBRZDOKCSB-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

1.44

ALogP

HBA

HBD

111.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.57

Ki 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	Ki	7.2	7.2	63.1	1
Mineralocorticoid receptor CHEMBL1994	IC50	6.57	6.385	270.0	2
Glucocorticoid receptor CHEMBL2034	Ki	6.2	6.2	631.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	Ki	=	63.1	nM	7.2	Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi...	30596500
Mineralocorticoid receptor	IC50	=	270.0	nM	6.57	scintillation proximity assay (SPA): Test A1 and A2: In order to identify bindin...	-
Mineralocorticoid receptor	IC50	=	630.96	nM	6.2	Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed...	30596500
Glucocorticoid receptor	Ki	=	630.96	nM	6.2	Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po...	30596500

PubMed	DOI	Target Context	# Activities
30596500	10.1021/acs.jmedchem.8b01523	Mineralocorticoid receptor	3
30596500	10.1021/acs.jmedchem.8b01523	ADMET	2
30596500	10.1021/acs.jmedchem.8b01523	Glucocorticoid receptor	1
30596500	10.1021/acs.jmedchem.8b01523	No relevant target	1

Data from ChEMBL 36 via Core Engine