Compound Detail

CHEMBL50534

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C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL50534
Phase	Preclinical
Structure Type	MOL
InChI Key	NTUAVXWCKQEOJQ-FZKQIMNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.3

MW (Da)

4.45

ALogP

HBA

HBD

49.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.37

Ki 2 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	Ki	6.56	6.56	275.0	1
Progesterone receptor CHEMBL208	IC50	6.37	6.035	430.0	2
Androgen receptor CHEMBL1871	Ki	5.18	5.18	6662.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	Ki	=	275.0	nM	6.56	Binding affinity determined for human Progesterone receptor A isoform	8627601
Progesterone receptor	IC50	=	430.0	nM	6.37	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601
Progesterone receptor	IC50	=	2000.0	nM	5.7	Concentration required to give half-maximal inhibition against human Progesteron...	8627601
Androgen receptor	Ki	=	6662.0	nM	5.18	Binding affinity determined against human Androgen receptor	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