Compound Detail

CHEMBL51093

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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	CHEMBL51093
Phase	Preclinical
Structure Type	MOL
InChI Key	UHRXKJFPPKYYEC-BLLLJJGKSA-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 3 meas. best 6.45

Ki 2 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Progesterone receptor CHEMBL208	IC50	6.45	6.355	354.0	2
Androgen receptor CHEMBL1871	IC50	6.35	6.35	449.0	1
Progesterone receptor CHEMBL208	Ki	6.31	6.31	490.0	1
Glucocorticoid receptor CHEMBL2034	Ki	5.49	5.49	3210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Progesterone receptor	IC50	=	354.0	nM	6.45	Antagonistic potency to the human progesterone receptor measured in the T-47D al...	8627601
Androgen receptor	IC50	=	449.0	nM	6.35	Inhibitory activity against human Androgen receptor	8627601
Progesterone receptor	Ki	=	490.0	nM	6.31	Binding affinity determined for human Progesterone receptor A isoform	8627601
Progesterone receptor	IC50	=	549.0	nM	6.26	Concentration required to give half-maximal inhibition against human Progesteron...	8627601
Glucocorticoid receptor	Ki	=	3210.0	nM	5.49	Binding affinity against human glucocorticoid receptor(hGR).	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