Compound Detail

CHEMBL3918276

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3918276
Phase	Preclinical
Structure Type	MOL
InChI Key	NWSIDHCBAFDSKX-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.8

MW (Da)

1.95

ALogP

HBA

HBD

111.0

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.8

Ki 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	Ki	8.4	8.4	4.0	1
Mineralocorticoid receptor CHEMBL1994	IC50	7.8	7.6333	16.0	3
Glucocorticoid receptor CHEMBL2034	Ki	7.5	7.5	31.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	Ki	=	3.981	nM	8.4	Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi...	30596500
Mineralocorticoid receptor	IC50	=	16.0	nM	7.8	Binding Assay: Test A1: Briefly, in Test A1 the assay was run in 384 well format...	-
Mineralocorticoid receptor	IC50	=	16.0	nM	7.8	scintillation proximity assay (SPA): Test A1 and A2: In order to identify bindin...	-
Glucocorticoid receptor	Ki	=	31.62	nM	7.5	Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po...	30596500
Mineralocorticoid receptor	IC50	=	50.12	nM	7.3	Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed...	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