Compound Detail

CHEMBL4746910

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COc1cc2c(cc1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4746910
Phase	Preclinical
Structure Type	MOL
InChI Key	JBSJBTWIUQDZLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

5.24

ALogP

HBA

HBD

75.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.49

Ki 1 meas. best 8.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105864	Ki	8.88	8.88	1.3	1
MCF-10A CHEMBL614321	IC50	4.49	4.38	32290.0	2
MCF7 CHEMBL387	IC50	4.29	4.22	51090.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	1.33	nM	8.88	Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after ...	33049607
MCF-10A	IC50	=	32290.0	nM	4.49	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33049607
MCF7	IC50	=	51090.0	nM	4.29	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33049607
MCF-10A	IC50	=	54190.0	nM	4.27	Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability...	33049607
MCF7	IC50	=	70660.0	nM	4.15	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	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	2
33049607	10.1016/j.ejmech.2020.112906	Unchecked	1
33049607	10.1016/j.ejmech.2020.112906	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine