Compound Detail

CHEMBL4098107

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COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4098107
Phase	Preclinical
Structure Type	MOL
InChI Key	UIQXQUINYXMORH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

293.2

MW (Da)

3.42

ALogP

HBA

HBD

39.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H10F3N3O
MW	293.25
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-2.04

Activity Summary

IC50 15 meas. best 6.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.21	6.21	610.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.1	6.1	790.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.92	5.92	1200.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.89	5.89	1300.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	5.66	5.2	2200.0	4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.47	5.47	3400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.28	5.28	5300.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.09	5.09	8100.0	1
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	4.92	4.92	12000.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	4.92	4.92	12000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	4.75	4.75	18000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	610.0	nM	6.21	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK1	IC50	=	790.0	nM	6.1	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1200.0	nM	5.92	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1300.0	nM	5.89	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK2	IC50	=	1500.0	nM	5.82	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	3400.0	nM	5.47	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	5300.0	nM	5.28	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
CDK9/cyclin T1	IC50	=	8100.0	nM	5.09	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
CDK2/Cyclin A2	IC50	=	12000.0	nM	4.92	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Dual specificity protein kinase CLK3	IC50	=	12000.0	nM	4.92	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	18000.0	nM	4.75	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
Unchecked	IC50	=	22000.0	nM	4.66	Inhibition of porcine brain GSK-3 using GS-1 as substrate after 30 mins by [gamm...	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	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