Compound Detail

CHEMBL398634

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C=C[C@]12CCC(C)=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398634
Phase	Preclinical
Structure Type	MOL
InChI Key	NTNDJRSCZSSPDU-WLNPFYQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.5

MW (Da)

5.42

ALogP

HBA

HBD

20.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

EC50 1 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.28	7.28	53.0	1
Estrogen receptor beta CHEMBL242	EC50	6.32	6.32	480.0	1
Androgen receptor CHEMBL1871	IC50	6.28	6.28	520.0	1
Estrogen receptor CHEMBL206	IC50	5.36	5.36	4380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	53.0	nM	7.28	Binding affinity at human recombinant ERbeta	17890084
Estrogen receptor beta	EC50	=	480.0	nM	6.32	Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay	17890084
Androgen receptor	IC50	=	520.0	nM	6.28	Binding affinity at AR	17890084
Estrogen receptor	IC50	=	4380.0	nM	5.36	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