Compound Detail

CHEMBL4749663

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COc1cc2c(c(OC)c1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749663
Phase	Preclinical
Structure Type	MOL
InChI Key	ILPWLYAMLWCADV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.6

MW (Da)

3.69

ALogP

HBA

HBD

84.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.71

Ki 1 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105864	Ki	5.5	5.5	3184.0	1
MCF7 CHEMBL387	IC50	4.71	4.65	19710.0	2
MCF-10A CHEMBL614321	IC50	4.56	4.45	27440.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	3184.0	nM	5.5	Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after ...	33049607
MCF7	IC50	=	19710.0	nM	4.71	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33049607
MCF7	IC50	=	25520.0	nM	4.59	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33049607
MCF-10A	IC50	=	27440.0	nM	4.56	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33049607
MCF-10A	IC50	=	45850.0	nM	4.34	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33049607

PubMed	DOI	Target Context	# Activities
33049607	10.1016/j.ejmech.2020.112906	MCF7	2
33049607	10.1016/j.ejmech.2020.112906	MCF-10A	2
33049607	10.1016/j.ejmech.2020.112906	Sigma intracellular receptor 2	1
33049607	10.1016/j.ejmech.2020.112906	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine