Compound Detail

CHEMBL4539736

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539736
Phase	Preclinical
Structure Type	MOL
InChI Key	IVOLDEDUWPWUCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

1.42

ALogP

HBA

HBD

91.8

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.7

IC50 1 meas. best 7.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 5A CHEMBL2424504	IC50	7.88	7.88	13.3	1
Unchecked CHEMBL612545	EC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
CL	59.9	mL.min-1.kg-1	Mus musculus
CL	1.3	mL.min-1.kg-1	Mus musculus
CL	2.8	mL.min-1.kg-1	Rattus norvegicus
CL	1.2	mL.min-1.kg-1	Homo sapiens
CL	28.5	mL.min-1.kg-1	Mus musculus
CL	1.5	mL.min-1.kg-1	Rattus norvegicus
CL	0.7	mL.min-1.kg-1	Homo sapiens
F	61.3	%	Mus musculus
T1/2	0.17	hr	Mus musculus
Vd	0.6	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 5A	IC50	=	13.3	nM	7.88	Inhibition of KDM5A (unknown origin)	27406798
Unchecked	EC50	=	2000.0	nM	5.7	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	Unchecked	1
27406798	10.1016/j.bmcl.2016.06.078	Lysine-specific demethylase 5A	1
27406798	10.1016/j.bmcl.2016.06.078	No relevant target	1

Data from ChEMBL 36 via Core Engine