Compound Detail

CHEMBL4070189

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CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4070189
Phase	Preclinical
Structure Type	MOL
InChI Key	RVNDFXJEYCICIV-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.4

MW (Da)

1.98

ALogP

HBA

HBD

96.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H20N4O3S
MW	360.44
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.70

Activity Summary

IC50 19 meas. best 7.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.39	7.39	41.0	1
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	7.33	7.33	47.0	1
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.32	7.32	48.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.09	7.09	82.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.03	7.03	93.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.85	6.85	140.0	1
Unchecked CHEMBL612545	IC50	6.68	5.845	210.0	8
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	6.43	6.43	370.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.41	6.41	390.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.05	6.05	890.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.96	5.96	1100.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.68	5.68	2100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	41.0	nM	7.39	Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK2	IC50	=	47.0	nM	7.33	Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli us...	27721154
Dual specificity protein kinase CLK4	IC50	=	48.0	nM	7.32	Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli us...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	82.0	nM	7.09	Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli u...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	93.0	nM	7.03	Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli ...	27721154
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	140.0	nM	6.85	Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli ...	27721154
Unchecked	IC50	=	210.0	nM	6.68	Inhibition of recombinant Plasmodium falciparum CLK1 expressed in Escherichia co...	27721154
Unchecked	IC50	=	270.0	nM	6.57	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27721154
Dual specificity protein kinase CLK3	IC50	=	370.0	nM	6.43	Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli us...	27721154
CDK2/Cyclin A2	IC50	=	390.0	nM	6.41	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27721154
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	890.0	nM	6.05	Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based s...	27721154
CDK9/cyclin T1	IC50	=	1100.0	nM	5.96	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CD...	27721154
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of recombinant Leishmania donovani DYRK1B expressed in Escherichia co...	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	=	2100.0	nM	5.68	Inhibition of recombinant Giardia lamblia CLK expressed in Escherichia coli usin...	27721154
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of recombinant Leishmania major DYRK2 expressed in Escherichia coli u...	27721154
Unchecked	IC50	=	3200.0	nM	5.5	Inhibition of recombinant Toxoplasma Gondii CLK expressed in Escherichia coli us...	27721154
Unchecked	IC50	=	3300.0	nM	5.48	Inhibition of recombinant Leishmania donovani DYRK3 expressed in Escherichia col...	27721154
Unchecked	IC50	=	4100.0	nM	5.39	Inhibition of recombinant Cryptosporidium parvum CLK1 expressed in Escherichia c...	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