Compound Detail

CHEMBL4104296

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CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4104296
Phase	Preclinical
Structure Type	MOL
InChI Key	IZURDRXMCYDUFB-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.3

MW (Da)

3.60

ALogP

HBA

HBD

62.5

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H17F3N4O
MW	350.34
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.42

Activity Summary

IC50 15 meas. best 6.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	6.75	6.75	180.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.38	5.678	420.0	5
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.11	6.11	780.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.96	5.96	1100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.96	5.96	1100.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	5.85	5.85	1400.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.68	5.68	2100.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	5.28	5.28	5300.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.15	5.15	7100.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.12	5.12	7500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	180.0	nM	6.75	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK4	IC50	=	180.0	nM	6.75	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	420.0	nM	6.38	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	780.0	nM	6.11	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1100.0	nM	5.96	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1100.0	nM	5.96	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Dual specificity protein kinase CLK2	IC50	=	1400.0	nM	5.85	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	2100.0	nM	5.68	Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of porcine brain CK1delta/epsilon using CKS as substrate after 30 min...	27721154
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Unchecked	IC50	=	3900.0	nM	5.41	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
CDK2/Cyclin A2	IC50	=	5300.0	nM	5.28	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	7100.0	nM	5.15	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
CDK9/cyclin T1	IC50	=	7500.0	nM	5.12	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	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