Compound Detail

CHEMBL372783

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Oc1ccc(-c2cc(Cl)c3cc(O)ccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL372783
Phase	Preclinical
Structure Type	MOL
InChI Key	MJJDANHWHHWHME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.7

MW (Da)

3.97

ALogP

HBA

HBD

53.4

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	8.34	8.34	4.6	1
Steroid hormone receptor ERR1 CHEMBL3429	IC50	8.34	8.34	4.6	1
Estrogen receptor CHEMBL206	IC50	6.67	6.67	213.0	1
Steroid hormone receptor ERR2 CHEMBL3751	IC50	6.67	6.67	213.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	4.6	nM	8.34	Binding affinity for human Estrogen receptor beta	16098741
Steroid hormone receptor ERR1	IC50	=	4.6	nM	8.34	Inhibition of human ERalpha	17482813
Estrogen receptor	IC50	=	213.0	nM	6.67	Binding affinity for human Estrogen receptor alpha	16098741
Steroid hormone receptor ERR2	IC50	=	213.0	nM	6.67	Inhibition of human ERbeta	17482813

PubMed	DOI	Target Context	# Activities
16098741	10.1016/j.bmcl.2005.07.008	Estrogen receptor	2
16098741	10.1016/j.bmcl.2005.07.008	Estrogen receptor beta	1
17482813	10.1016/j.bmcl.2007.04.068	Steroid hormone receptor ERR1	1
17482813	10.1016/j.bmcl.2007.04.068	Steroid hormone receptor ERR2	1
17482813	10.1016/j.bmcl.2007.04.068	Unchecked	1

Data from ChEMBL 36 via Core Engine