Compound Detail

CHEMBL201569

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C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Cl)C1CC[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201569
Phase	Preclinical
Structure Type	MOL
InChI Key	PHKKCWVLOCDAJQ-ZIQYJYPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.9

MW (Da)

4.40

ALogP

HBA

HBD

40.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.08

EC50 1 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.08	7.08	83.0	1
Estrogen receptor beta CHEMBL242	EC50	7.04	7.04	91.0	1
Androgen receptor CHEMBL1871	IC50	6.76	6.76	172.0	1
Estrogen receptor CHEMBL206	IC50	5.17	5.17	6690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	83.0	nM	7.08	Binding affinity to human ERbeta	16309907
Estrogen receptor beta	EC50	=	91.0	nM	7.04	Effect on transactivation of ALP gene expression in HEK293 cells transfected wit...	16309907
Androgen receptor	IC50	=	172.0	nM	6.76	Inhibitory activity against AR	16309907
Estrogen receptor	IC50	=	6690.0	nM	5.17	Binding affinity to human ERalpha	16309907

PubMed	DOI	Target Context	# Activities
16309907	10.1016/j.bmcl.2005.11.014	Estrogen receptor	4
16309907	10.1016/j.bmcl.2005.11.014	Estrogen receptor beta	2
16309907	10.1016/j.bmcl.2005.11.014	Androgen receptor	1
16309907	10.1016/j.bmcl.2005.11.014	Unchecked	1

Data from ChEMBL 36 via Core Engine