Compound Detail

CHEMBL3883414

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N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3883414
Phase	Preclinical
Structure Type	MOL
InChI Key	MHURZKJMJCNXDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.3

MW (Da)

3.88

ALogP

HBA

HBD

52.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.7	6.7	200.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.64	6.64	230.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.52	6.52	300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.51	6.51	310.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.21	6.21	610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	200.0	nM	6.7	Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli us...	27676471
Dual specificity protein kinase CLK1	IC50	=	230.0	nM	6.64	Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli us...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	300.0	nM	6.52	Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli ...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	310.0	nM	6.51	Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli ...	27676471
Dual specificity protein kinase CLK2	IC50	=	610.0	nM	6.21	Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli us...	27676471

PubMed	DOI	Target Context	# Activities
27676471	10.1016/j.ejmech.2016.08.069	Unchecked	1
27676471	10.1016/j.ejmech.2016.08.069	Cyclin-dependent kinase 5/CDK5 activator 1	1
27676471	10.1016/j.ejmech.2016.08.069	Glycogen synthase kinase-3	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK1	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK2	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK3	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK4	1
27676471	10.1016/j.ejmech.2016.08.069	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine