Compound Detail

CHEMBL4228546

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O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228546
Phase	Preclinical
Structure Type	MOL
InChI Key	DOZDKMPUJLMVHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.7

MW (Da)

3.34

ALogP

HBA

HBD

77.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.4

EC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 5B CHEMBL3774295	IC50	8.4	8.4	4.0	1
Lysine-specific demethylase 5A CHEMBL2424504	IC50	7.75	7.75	18.0	1
Lysine-specific demethylase 5A/5B CHEMBL4296073	IC50	6.0	6.0	1000.0	1
Lysine-specific demethylase 5A/5B CHEMBL4296073	EC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 5B	IC50	=	4.0	nM	8.4	Inhibition of KDM5B (unknown origin) preincubated with enzyme	29627262
Lysine-specific demethylase 5A	IC50	=	18.0	nM	7.75	Inhibition of KDM5A (unknown origin) preincubated with enzyme	29627262
Lysine-specific demethylase 5A/5B	IC50	=	1000.0	nM	6.0	Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3...	-
Lysine-specific demethylase 5A/5B	EC50	=	1300.0	nM	5.89	Inhibition of KDM5A/KDM5B in human ZR-75-1 cells assessed as increase in H3K4me3...	29627262

PubMed	DOI	Target Context	# Activities
29627262	10.1016/j.bmcl.2018.03.083	Lysine-specific demethylase 5A	1
29627262	10.1016/j.bmcl.2018.03.083	Lysine-specific demethylase 5B	1
29627262	10.1016/j.bmcl.2018.03.083	Lysine-specific demethylase 5A/5B	1

Data from ChEMBL 36 via Core Engine