Compound Detail

CHEMBL1097513

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COc1oc(CC(O)CCCCCCc2ccccc2)c(C)c(=O)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097513
Phase	Preclinical
Structure Type	MOL
InChI Key	ARDHEUHDTIAYGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

4.36

ALogP

HBA

HBD

59.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.14	6.5967	72.5	3
MCF-10A CHEMBL614321	IC50	4.82	4.82	15100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.76	4.76	17300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	72.5	nM	7.14	Inhibition of NADH oxidase from beef heart submitochondrial particles by spectro...	20456960
Unchecked	IC50	=	257.1	nM	6.59	Inhibition of NADH-ubiquinone oxidoreductase from beef heart submitochondrial pa...	20456960
Unchecked	IC50	=	880.0	nM	6.06	Inhibition of mitochondrial complex 1 in human MCF7 cells assessed as concentrat...	20456960
MCF-10A	IC50	=	15100.0	nM	4.82	Cytotoxicity against human MCF10A cells by MTT assay	20456960
NON-PROTEIN TARGET	IC50	=	17300.0	nM	4.76	Cytotoxicity against mouse 3LL cells by MTT assay	20456960

PubMed	DOI	Target Context	# Activities
20456960	10.1016/j.bmc.2010.03.070	Unchecked	3
20456960	10.1016/j.bmc.2010.03.070	NON-PROTEIN TARGET	3
20456960	10.1016/j.bmc.2010.03.070	MCF7	1
20456960	10.1016/j.bmc.2010.03.070	MCF-10A	1
20456960	10.1016/j.bmc.2010.03.070	A549	1

Data from ChEMBL 36 via Core Engine