Compound Detail

CHEMBL48745

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C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL48745
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHVKQLMQUPEPHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.2

MW (Da)

4.70

ALogP

HBA

HBD

29.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.36

IC50 2 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	IC50	6.6	6.26	250.0	2
Progesterone receptor CHEMBL208	Ki	6.36	6.36	441.0	1
Androgen receptor CHEMBL1871	Ki	5.72	5.72	1923.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.34	5.34	4532.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	IC50	=	250.0	nM	6.6	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601
Progesterone receptor	Ki	=	441.0	nM	6.36	Binding affinity determined for human Progesterone receptor A isoform	8627601
Progesterone receptor	IC50	=	1200.0	nM	5.92	Concentration required to give half-maximal inhibition against human Progesteron...	8627601
Androgen receptor	Ki	=	1923.0	nM	5.72	Binding affinity determined against human Androgen receptor	8627601
Glucocorticoid receptor	Ki	=	4532.0	nM	5.34	Binding affinity was determined for human glucocorticoid receptor(hGR).	8627601

PubMed	DOI	Target Context	# Activities
8627601	10.1021/jm950747d	Progesterone receptor	6
8627601	10.1021/jm950747d	Glucocorticoid receptor	1
8627601	10.1021/jm950747d	Androgen receptor	1
8627601	10.1021/jm950747d	Estrogen receptor	1

Data from ChEMBL 36 via Core Engine