Compound Detail

CHEMBL51639

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C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51639
Phase	Preclinical
Structure Type	MOL
InChI Key	UHRXKJFPPKYYEC-MLGOLLRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.2

MW (Da)

5.46

ALogP

HBA

HBD

29.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 6.62

Ki 2 meas. best 6.46

EC50 1 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	EC50	7.46	7.46	35.0	1
Androgen receptor CHEMBL1871	IC50	6.62	6.62	238.0	1
Progesterone receptor CHEMBL208	Ki	6.46	6.46	343.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.61	5.61	2465.0	1
Progesterone receptor CHEMBL208	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	EC50	=	35.0	nM	7.46	Effective concentration against human Progesterone receptor B isoform expressed ...	8627601
Androgen receptor	IC50	=	238.0	nM	6.62	Inhibitory activity against human Androgen receptor	8627601
Progesterone receptor	Ki	=	343.0	nM	6.46	Binding affinity determined for human Progesterone receptor A isoform	8627601
Glucocorticoid receptor	Ki	=	2465.0	nM	5.61	Binding affinity was determined for human glucocorticoid receptor(hGR).	8627601
Progesterone receptor	IC50	=	3500.0	nM	5.46	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601

PubMed	DOI	Target Context	# Activities
8627601	10.1021/jm950747d	Progesterone receptor	6
8627601	10.1021/jm950747d	Androgen receptor	3
8627601	10.1021/jm950747d	Estrogen receptor	2
8627601	10.1021/jm950747d	Glucocorticoid receptor	2
8627601	10.1021/jm950747d	Mineralocorticoid receptor	1

Data from ChEMBL 36 via Core Engine