Compound Detail

CHEMBL5407057

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CN1CCN(c2ncc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407057
Phase	Preclinical
Structure Type	MOL
InChI Key	OWDVXJJCVWTPPW-PXNMLYILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

420.5

MW (Da)

1.78

ALogP

HBA

HBD

98.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20N8OS
MW	420.50
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.42

Activity Summary

IC50 10 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.75	7.75	18.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.5	7.5	32.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.43	7.43	37.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.17	7.17	68.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.95	6.95	112.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.84	6.84	143.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.76	6.76	175.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.53	6.53	294.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.93	5.93	1185.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.72	5.72	1919.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	18.0	nM	7.75	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	32.0	nM	7.5	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK1	IC50	=	37.0	nM	7.43	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	68.0	nM	7.17	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	112.0	nM	6.95	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity protein kinase CLK2	IC50	=	143.0	nM	6.84	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	175.0	nM	6.76	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	294.0	nM	6.53	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Glycogen synthase kinase-3 beta	IC50	=	1185.0	nM	5.93	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Dual specificity protein kinase CLK3	IC50	=	1919.0	nM	5.72	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	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