Compound Detail

CHEMBL5568736

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CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5568736
Phase	Preclinical
Structure Type	MOL
InChI Key	JNKOFUKCYAIVQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.9

MW (Da)

5.52

ALogP

HBA

HBD

98.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 10.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.52	10.31	0.0	2
Histone-lysine N-methyltransferase EZH2 CHEMBL2189110	IC50	9.49	9.49	0.3	1
KARPAS-422 CHEMBL2366368	IC50	8.45	8.45	3.5	1

Parameter	Value	Units	Species
CL	7.87	mL.min-1.g-1	Homo sapiens
T1/2	2.962	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.03	nM	10.52	Inhibition of EZH2 Y641F mutant (unknown origin) preincubated for 15 mins follow...	38640588
Unchecked	IC50	=	0.08	nM	10.1	Inhibition of EZH2 Y641N mutant (unknown origin) preincubated for 15 mins follow...	38640588
Histone-lysine N-methyltransferase EZH2	IC50	=	0.32	nM	9.49	Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed ...	38640588
KARPAS-422	IC50	=	3.52	nM	8.45	Antiproliferative activity against human KARPAS-422 cells assessed as inhibition...	38640588

PubMed	DOI	Target Context	# Activities
38640588	10.1016/j.bmc.2024.117725	KARPAS-422	30
38640588	10.1016/j.bmc.2024.117725	Histone-lysine N-methyltransferase EZH2	2
38640588	10.1016/j.bmc.2024.117725	Unchecked	2
38640588	10.1016/j.bmc.2024.117725	ADMET	2

Data from ChEMBL 36 via Core Engine