Compound Detail

CHEMBL4085467

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FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4085467
Phase	Preclinical
Structure Type	MOL
InChI Key	RUXUZBIASAPEFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.7

MW (Da)

4.07

ALogP

HBA

HBD

30.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	5.68	5.68	2100.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.57	5.57	2700.0	1
Unchecked CHEMBL612545	IC50	5.44	5.395	3600.0	2
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.23	5.23	5900.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.14	5.14	7300.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.07	5.07	8600.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	2100.0	nM	5.68	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	2700.0	nM	5.57	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	3600.0	nM	5.44	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Unchecked	IC50	=	4500.0	nM	5.35	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Dual specificity protein kinase CLK2	IC50	=	5900.0	nM	5.23	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7300.0	nM	5.14	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	8600.0	nM	5.07	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK3	IC50	=	8800.0	nM	5.06	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154

PubMed	DOI	Target Context	# Activities
27721154	10.1016/j.ejmech.2016.09.064	Unchecked	14
27721154	10.1016/j.ejmech.2016.09.064	Leishmania amazonensis	3
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