Compound Detail

CHEMBL5279451

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CCN1CCN(Cc2cccc3ccccc23)[C@@H](CCO)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5279451
Phase	Preclinical
Structure Type	MOL
InChI Key	FDUWKETXXFSWBN-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

2.73

ALogP

HBA

HBD

26.7

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.89

Ki 4 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	8.72	8.72	1.9	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.8	7.8	16.0	1
Sigma intracellular receptor 2 CHEMBL4105864	Ki	7.58	7.58	26.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.54	7.54	29.0	1
RPMI-8226 CHEMBL614882	IC50	5.89	5.89	1290.0	1
5637 CHEMBL612565	IC50	5.44	5.44	3650.0	1
A-427 CHEMBL614515	IC50	5.04	5.04	9120.0	1
MCF7 CHEMBL387	IC50	5.01	5.01	9770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	1.9	nM	8.72	Binding affinity to sigma 1 receptor expressed in guinea pig brain	36202063
Sigma intracellular receptor 2	Ki	=	16.0	nM	7.8	Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 ce...	36202063
Sigma intracellular receptor 2	Ki	=	26.0	nM	7.58	Binding affinity to sigma 2 receptor expressed in rat liver	36202063
Sigma non-opioid intracellular receptor 1	Ki	=	29.0	nM	7.54	Binding affinity to sigma 1 receptor (unknown origin) expressed in human RPMI-82...	36202063
RPMI-8226	IC50	=	1290.0	nM	5.89	Antiproliferative activity against human RPMI-8226 cells assessed as reduction i...	36202063
5637	IC50	=	3650.0	nM	5.44	Antiproliferative activity against human 5637 cells assessed as reduction in cel...	36202063
A-427	IC50	=	9120.0	nM	5.04	Antiproliferative activity against human A-427 cells assessed as reduction in ce...	36202063
MCF7	IC50	=	9770.0	nM	5.01	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	36202063

PubMed	DOI	Target Context	# Activities
36202063	10.1016/j.bmc.2022.117032	Sigma non-opioid intracellular receptor 1	2
36202063	10.1016/j.bmc.2022.117032	Sigma intracellular receptor 2	2
36202063	10.1016/j.bmc.2022.117032	A-427	1
36202063	10.1016/j.bmc.2022.117032	5637	1
36202063	10.1016/j.bmc.2022.117032	RPMI-8226	1
36202063	10.1016/j.bmc.2022.117032	MCF7	1

Data from ChEMBL 36 via Core Engine