Compound Detail

CHEMBL5407529

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Cn1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407529
Phase	Preclinical
Structure Type	MOL
InChI Key	QNWARURWFRZNNO-WDZFZDKYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.4

MW (Da)

1.97

ALogP

HBA

HBD

84.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12N6OS
MW	324.37
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.60

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.96	7.96	11.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.4	7.4	40.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.19	7.19	65.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.99	6.99	103.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.96	6.96	111.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.7	6.7	201.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.4	6.4	395.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.95	5.95	1129.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.59	5.59	2577.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.38	5.38	4163.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	11.0	nM	7.96	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK1	IC50	=	40.0	nM	7.4	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	65.0	nM	7.19	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	103.0	nM	6.99	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	111.0	nM	6.96	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity protein kinase CLK3	IC50	=	201.0	nM	6.7	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	395.0	nM	6.4	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1129.0	nM	5.95	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Glycogen synthase kinase-3 beta	IC50	=	2577.0	nM	5.59	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	4163.0	nM	5.38	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467

Literature References

PubMed	DOI	Target Context	# Activities
37487467	10.1021/acs.jmedchem.3c00884	Casein kinase I isoform epsilon	1
37487467	10.1021/acs.jmedchem.3c00884	Cyclin-dependent kinase 5/CDK5 activator 1	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK1	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK2	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK3	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity protein kinase CLK4	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
37487467	10.1021/acs.jmedchem.3c00884	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
37487467	10.1021/acs.jmedchem.3c00884	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine