Compound Detail

CHEMBL369979

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL369979
Phase	Preclinical
Structure Type	MOL
InChI Key	SKEXCOMDSMNEFW-XZXJUTCTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.5

MW (Da)

4.23

ALogP

HBA

HBD

40.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

EC50 2 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	6.89	6.89	128.0	1
Estrogen receptor beta CHEMBL242	EC50	6.83	6.83	148.0	1
Estrogen receptor CHEMBL206	EC50	6.0	6.0	1000.0	1
Estrogen receptor CHEMBL206	IC50	5.76	5.76	1738.0	1
Androgen receptor CHEMBL1871	IC50	5.75	5.75	1768.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	128.0	nM	6.89	Binding affinity to human ERbeta	16309907
Estrogen receptor beta	EC50	=	148.0	nM	6.83	Effect on transactivation of ALP gene expression in HEK293 cells transfected wit...	16309907
Estrogen receptor	EC50	=	1000.0	nM	6.0	Effect on transactivation of ALP gene expression in HEK293 cells transfected wit...	16309907
Estrogen receptor	IC50	=	1738.0	nM	5.76	Binding affinity to human ERalpha	16309907
Androgen receptor	IC50	=	1768.0	nM	5.75	Inhibitory activity against AR	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