Compound Detail

CHEMBL4458334

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CC(C)c1c(-c2cnn(C(C)C)c2)[nH]c2c(C#N)cnn2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4458334
Phase	Preclinical
Structure Type	MOL
InChI Key	YUZKNKANEKVAKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

2.46

ALogP

HBA

HBD

91.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.36

IC50 1 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 5A CHEMBL2424504	IC50	7.86	7.86	13.8	1
Unchecked CHEMBL612545	EC50	6.36	6.36	440.0	1

Parameter	Value	Units	Species
CL	6.2	mL.min-1.kg-1	Rattus norvegicus
CL	15.7	mL.min-1.kg-1	Mus musculus
CL	35.0	mL.min-1.kg-1	Mus musculus
CL	11.5	mL.min-1.kg-1	Rattus norvegicus
CL	6.9	mL.min-1.kg-1	Homo sapiens
CL	27.9	mL.min-1.kg-1	Mus musculus
CL	6.7	mL.min-1.kg-1	Homo sapiens
F	69.5	%	Mus musculus
T1/2	0.61	hr	Mus musculus
Vd	0.54	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 5A	IC50	=	13.8	nM	7.86	Inhibition of KDM5A (unknown origin)	27406798
Unchecked	EC50	=	440.0	nM	6.36	Inhibition of KDM5 in human PC9 cells assessed as demethylation of H3K4Me3	27406798

PubMed	DOI	Target Context	# Activities
27406798	10.1016/j.bmcl.2016.06.078	ADMET	12
27406798	10.1016/j.bmcl.2016.06.078	No relevant target	1
27406798	10.1016/j.bmcl.2016.06.078	Unchecked	1
27406798	10.1016/j.bmcl.2016.06.078	Lysine-specific demethylase 5A	1

Data from ChEMBL 36 via Core Engine