Compound Detail

CHEMBL4070065

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FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070065
Phase	Preclinical
Structure Type	MOL
InChI Key	FABGVXWXZKTQBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

297.7

MW (Da)

4.07

ALogP

HBA

HBD

30.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H7ClF3N3
MW	297.67
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	-2.02

Activity Summary

IC50 12 meas. best 6.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.32	6.32	480.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.24	6.24	580.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.24	6.24	570.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.09	6.09	820.0	1
Unchecked CHEMBL612545	IC50	5.68	5.2475	2100.0	4
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.55	5.55	2800.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.33	5.33	4700.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.11	5.11	7800.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.35	4.35	45000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	480.0	nM	6.32	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity protein kinase CLK1	IC50	=	580.0	nM	6.24	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK4	IC50	=	570.0	nM	6.24	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	820.0	nM	6.09	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Dual specificity protein kinase CLK2	IC50	=	2800.0	nM	5.55	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	4700.0	nM	5.33	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Unchecked	IC50	=	7500.0	nM	5.12	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7800.0	nM	5.11	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	8000.0	nM	5.1	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	8100.0	nM	5.09	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
CDK2/Cyclin A2	IC50	=	45000.0	nM	4.35	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154

Literature References

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