Compound Detail

CHEMBL430395

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C=C[C@]12CCC(Cl)=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	CHEMBL430395
Phase	Preclinical
Structure Type	MOL
InChI Key	OLLJVVNZNODEDE-RABCQHRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.9

MW (Da)

5.21

ALogP

HBA

HBD

20.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.77

IC50 2 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.19	7.19	64.0	1
Estrogen receptor beta CHEMBL242	EC50	6.77	6.77	170.0	1
Estrogen receptor CHEMBL206	EC50	6.09	6.09	820.0	1
Estrogen receptor CHEMBL206	IC50	5.24	5.24	5740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	64.0	nM	7.19	Binding affinity at human recombinant ERbeta	17890084
Estrogen receptor beta	EC50	=	170.0	nM	6.77	Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay	17890084
Estrogen receptor	EC50	=	820.0	nM	6.09	Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay	17890084
Estrogen receptor	IC50	=	5740.0	nM	5.24	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	2

Data from ChEMBL 36 via Core Engine