Compound Detail

CHEMBL198089

Enter ChEMBL ID:

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

C=Cc1cc(-c2ccc(O)cc2)nc2ccc(O)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL198089
Phase	Preclinical
Structure Type	MOL
InChI Key	MPGOJACGGLDRIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.3

MW (Da)

3.96

ALogP

HBA

HBD

53.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor beta CHEMBL242	IC50	7.22	7.22	60.0	1
Steroid hormone receptor ERR1 CHEMBL3429	IC50	7.22	7.22	60.0	1
Estrogen receptor CHEMBL206	IC50	6.3	6.3	504.0	1
Steroid hormone receptor ERR2 CHEMBL3751	IC50	6.3	6.3	504.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor beta	IC50	=	60.0	nM	7.22	Binding affinity for human Estrogen receptor beta	16098741
Steroid hormone receptor ERR1	IC50	=	60.0	nM	7.22	Inhibition of human ERalpha	17482813
Estrogen receptor	IC50	=	504.0	nM	6.3	Binding affinity for human Estrogen receptor alpha	16098741
Steroid hormone receptor ERR2	IC50	=	504.0	nM	6.3	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