Compound Detail

CHEMBL4754048

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Cc1ncccc1-c1cnc(NCc2c(F)cc(F)c3c2CCO3)n2cnnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754048
Phase	Preclinical
Structure Type	MOL
InChI Key	VVEHRCFXXIOULZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.32

ALogP

HBA

HBD

77.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.96

Kd 2 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.96	7.96	11.0	2
Polycomb protein EED CHEMBL2189117	Kd	5.92	5.92	1200.0	1

Parameter	Value	Units	Species
CL	9.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	11.0	nM	7.96	Inhibition of PRC2 in human G-401 cells assessed as reduction in methylation of ...	33684441
Unchecked	IC50	=	11.0	nM	7.96	Inhibition of PRC2 (unknown origin)	35093670
Polycomb protein EED	Kd	=	1200.0	nM	5.92	Binding affinity to EED (unknown origin) assessed as dissociation constant by SP...	33684441

PubMed	DOI	Target Context	# Activities
33684441	10.1016/j.bmcl.2021.127904	No relevant target	2
33684441	10.1016/j.bmcl.2021.127904	ADMET	2
33684441	10.1016/j.bmcl.2021.127904	Unchecked	1
33684441	10.1016/j.bmcl.2021.127904	Polycomb protein EED	1
35093670	10.1016/j.ejmech.2022.114144	Polycomb protein EED	1
35093670	10.1016/j.ejmech.2022.114144	Unchecked	1
35093670	10.1016/j.ejmech.2022.114144	No relevant target	1

Data from ChEMBL 36 via Core Engine