Compound Detail

CHEMBL3605451

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CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3605451
Phase	Preclinical
Structure Type	MOL
InChI Key	MYWNZTHIEBCRIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

4.57

ALogP

HBA

HBD

67.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone-lysine N-methyltransferase EZH2 CHEMBL2189110	IC50	7.85	6.9367	14.0	3

Parameter	Value	Units	Species
CL	154.0	mL.min-1.g-1	Mus musculus
CL	235.0	mL.min-1.g-1	Rattus norvegicus
CL	209.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone-lysine N-methyltransferase EZH2	IC50	=	14.0	nM	7.85	Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 acti...	26189078
Histone-lysine N-methyltransferase EZH2	IC50	=	118.0	nM	6.93	Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, ...	26189078
Histone-lysine N-methyltransferase EZH2	IC50	=	929.0	nM	6.03	Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels ...	26189078

PubMed	DOI	Target Context	# Activities
26189078	10.1016/j.bmcl.2015.06.056	Plasma	4
26189078	10.1016/j.bmcl.2015.06.056	Histone-lysine N-methyltransferase EZH2	3
26189078	10.1016/j.bmcl.2015.06.056	Liver microsome	3
26189078	10.1016/j.bmcl.2015.06.056	Liver	1

Data from ChEMBL 36 via Core Engine