Compound Detail

CHEMBL398456

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C=C[C@]12CCC(C)=CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398456
Phase	Preclinical
Structure Type	MOL
InChI Key	PPGVWCDLIZEUNC-PXQJOHHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.5

MW (Da)

5.03

ALogP

HBA

HBD

20.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.05

EC50 1 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	8.05	8.05	9.0	1
Estrogen receptor beta CHEMBL242	EC50	7.16	7.16	69.0	1
Androgen receptor CHEMBL1871	IC50	6.25	6.25	560.0	1
Estrogen receptor CHEMBL206	IC50	5.84	5.84	1440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	9.0	nM	8.05	Binding affinity at human recombinant ERbeta	17890084
Estrogen receptor beta	EC50	=	69.0	nM	7.16	Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay	17890084
Androgen receptor	IC50	=	560.0	nM	6.25	Binding affinity at AR	17890084
Estrogen receptor	IC50	=	1440.0	nM	5.84	Binding affinity at human recombinant ERalpha	17890084

PubMed	DOI	Target Context	# Activities
17890084	10.1016/j.bmcl.2007.09.001	Estrogen receptor	3
17890084	10.1016/j.bmcl.2007.09.001	Estrogen receptor beta	3
17890084	10.1016/j.bmcl.2007.09.001	Unchecked	3
17890084	10.1016/j.bmcl.2007.09.001	Androgen receptor	1

Data from ChEMBL 36 via Core Engine