Compound Detail

CHEMBL2392777

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Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2392777
Phase	Preclinical
Structure Type	MOL
InChI Key	YMTYZTXUZLQUSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.4

MW (Da)

4.04

ALogP

HBA

HBD

40.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.88

EC50 1 meas. best 5.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	6.88	6.24	133.0	3
Estrogen receptor CHEMBL206	EC50	5.86	5.86	1382.0	1
Unchecked CHEMBL612545	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	133.0	nM	6.88	Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a...	30940565
Estrogen receptor	IC50	=	1200.0	nM	5.92	Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estra...	23768907
Estrogen receptor	IC50	=	1198.0	nM	5.92	Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 ...	30940565
Estrogen receptor	EC50	=	1382.0	nM	5.86	Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unkn...	30940565
Unchecked	IC50	=	24000.0	nM	4.62	Inhibition of rabbit skeletal muscle sarco/endoplasmic reticulum calcium ATPase ...	23643898

PubMed	DOI	Target Context	# Activities
30940565	10.1016/j.bmc.2019.03.042	Estrogen receptor	5
23768907	10.1016/j.bmcl.2013.05.067	Estrogen receptor beta	2
23768907	10.1016/j.bmcl.2013.05.067	Estrogen receptor	2
23643898	10.1016/j.bmc.2013.04.012	Unchecked	1

Data from ChEMBL 36 via Core Engine