Compound Detail

CHEMBL4440099

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C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4440099
Phase	Preclinical
Structure Type	MOL
InChI Key	NPUBJZHUTUOHAP-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.4

MW (Da)

3.14

ALogP

HBA

HBD

58.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.9

IC50 1 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mineralocorticoid receptor CHEMBL1994	Ki	6.9	6.9	125.9	1
Mineralocorticoid receptor CHEMBL1994	IC50	6.1	6.1	794.3	1
Glucocorticoid receptor CHEMBL2034	Ki	5.7	5.7	1995.3	1

Parameter	Value	Units	Species
CL	190.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mineralocorticoid receptor	Ki	=	125.89	nM	6.9	Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi...	30596500
Mineralocorticoid receptor	IC50	=	794.33	nM	6.1	Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed...	30596500
Glucocorticoid receptor	Ki	=	1995.26	nM	5.7	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	No relevant target	2
30596500	10.1021/acs.jmedchem.8b01523	Glucocorticoid receptor	1
30596500	10.1021/acs.jmedchem.8b01523	Progesterone receptor	1
30596500	10.1021/acs.jmedchem.8b01523	ADMET	1

Data from ChEMBL 36 via Core Engine