Compound Detail

CHEMBL4081668

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=Cc1cccc(-c2cnc3ccc(F)nn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081668
Phase	Preclinical
Structure Type	MOL
InChI Key	WSIMQBVAVXJVGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.2

MW (Da)

2.35

ALogP

HBA

HBD

47.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.24	6.24	580.0	1
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.75	5.75	1800.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.52	5.52	3000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.51	5.51	3100.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.41	5.41	3900.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.39	5.39	4100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	580.0	nM	6.24	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Dual specificity protein kinase CLK1	IC50	=	1800.0	nM	5.75	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	3000.0	nM	5.52	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	3100.0	nM	5.51	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK2	IC50	=	3900.0	nM	5.41	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	4100.0	nM	5.39	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154

PubMed	DOI	Target Context	# Activities
27721154	10.1016/j.ejmech.2016.09.064	Unchecked	14
27721154	10.1016/j.ejmech.2016.09.064	SH-SY5Y	2
27721154	10.1016/j.ejmech.2016.09.064	CDK2/Cyclin A2	1
27721154	10.1016/j.ejmech.2016.09.064	Cyclin-dependent kinase 5/CDK5 activator 1	1
27721154	10.1016/j.ejmech.2016.09.064	CDK9/cyclin T1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK1	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK3	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity protein kinase CLK4	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
27721154	10.1016/j.ejmech.2016.09.064	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1

Data from ChEMBL 36 via Core Engine