Compound Detail

CHEMBL3120318

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CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3120318
Phase	Preclinical
Structure Type	MOL
InChI Key	UFZZMZCIWOEUKP-HIXSDJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.5

MW (Da)

5.32

ALogP

HBA

HBD

55.4

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.84

IC50 1 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glucocorticoid receptor CHEMBL2034	Ki	9.84	9.84	0.1	1
Mineralocorticoid receptor CHEMBL1994	Ki	9.02	9.02	1.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.32	8.32	4.8	1
Androgen receptor CHEMBL1871	Ki	8.01	8.01	9.7	1
Progesterone receptor CHEMBL208	Ki	7.81	7.81	15.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glucocorticoid receptor	Ki	=	0.146	nM	9.84	Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed ...	24446728
Mineralocorticoid receptor	Ki	=	0.967	nM	9.02	Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed...	24446728
NON-PROTEIN TARGET	IC50	=	4.8	nM	8.32	Antiinflammatory activity in human CCD-39SK cells assessed as inhibition of IL-1...	24446728
Androgen receptor	Ki	=	9.74	nM	8.01	Displacement of [3H]-methyltrienolone from human androgen receptor expressed in ...	24446728
Progesterone receptor	Ki	=	15.5	nM	7.81	Displacement of [3H]-methyltrienolone from human progesterone receptor expressed...	24446728

PubMed	DOI	Target Context	# Activities
24446728	10.1021/jm401616g	NON-PROTEIN TARGET	1
24446728	10.1021/jm401616g	Progesterone receptor	1
24446728	10.1021/jm401616g	Mineralocorticoid receptor	1
24446728	10.1021/jm401616g	Androgen receptor	1
24446728	10.1021/jm401616g	Glucocorticoid receptor	1

Data from ChEMBL 36 via Core Engine