Compound Detail

CHEMBL4524752

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CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4524752
Phase	Preclinical
Structure Type	MOL
InChI Key	KJAAPZIFCQQQKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

5.44

ALogP

HBA

HBD

62.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.7	9.7	0.2	2
Estrogen receptor CHEMBL206	IC50	9.68	9.5733	0.2	3

Parameter	Value	Units	Species
AUC	160.0	ng.hr.mL-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.2	nM	9.7	Antiproliferative activity against human MCF7 cells after 5 days by CellTiter-Gl...	30655946
MCF7	IC50	=	0.2	nM	9.7	Antiproliferative activity against human MCF7 cells	35567964
Estrogen receptor	IC50	=	0.21	nM	9.68	Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration...	-
Estrogen receptor	IC50	=	0.3	nM	9.52	Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERa...	30655946
Estrogen receptor	IC50	=	0.3	nM	9.52	Degradation of ER alpha in human MCF7 cells	35567964

PubMed	DOI	Target Context	# Activities
30655946	10.1021/acsmedchemlett.8b00414	Estrogen receptor	2
30655946	10.1021/acsmedchemlett.8b00414	ADMET	1
30655946	10.1021/acsmedchemlett.8b00414	MCF7	1
35567964	10.1016/j.ejmech.2022.114438	Estrogen receptor	1
35567964	10.1016/j.ejmech.2022.114438	MCF7	1

Data from ChEMBL 36 via Core Engine