Compound Detail

CHEMBL4095605

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CN(C)[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1c1cn(C)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4095605
Phase	Preclinical
Structure Type	MOL
InChI Key	SGJDIPHHTWORQM-VGSWGCGISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.9

MW (Da)

4.50

ALogP

HBA

HBD

11.4

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.48

Ki 1 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polycomb protein EED CHEMBL2189117	Ki	7.28	7.28	53.0	1
Pfeiffer CHEMBL4296489	IC50	5.48	5.48	3300.0	1
Polycomb protein EED CHEMBL2189117	IC50	5.16	5.16	6900.0	1

Parameter	Value	Units	Species
CL	16666.67	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polycomb protein EED	Ki	=	53.0	nM	7.28	Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) a...	28254486
Pfeiffer	IC50	=	3300.0	nM	5.48	Antiproliferative activity against human Pfeiffer cells after 10 days by celltit...	28254486
Polycomb protein EED	IC50	=	6900.0	nM	5.16	Inhibition of EED in human G401 cells assessed as reduction in H3K27 trymethylat...	28254486

PubMed	DOI	Target Context	# Activities
28254486	10.1016/j.bmcl.2017.02.030	Polycomb protein EED	3
28254486	10.1016/j.bmcl.2017.02.030	Liver	1
28254486	10.1016/j.bmcl.2017.02.030	Pfeiffer	1
28254486	10.1016/j.bmcl.2017.02.030	No relevant target	1

Data from ChEMBL 36 via Core Engine