Compound Detail

CHEMBL5405059

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O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405059
Phase	Preclinical
Structure Type	MOL
InChI Key	DPDVVGCNUWGGRS-XRVIQIRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.5

MW (Da)

2.80

ALogP

HBA

HBD

86.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22N4O2S
MW	394.50
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-0.71

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.7	8.7	2.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.15	8.15	7.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.96	7.96	11.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.85	7.85	14.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	7.32	7.32	48.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.67	6.67	215.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.5	6.5	317.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.48	6.48	332.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.96	5.96	1100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	1.0	nM	9.0	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK4	IC50	=	2.0	nM	8.7	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK1	IC50	=	7.0	nM	8.15	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	11.0	nM	7.96	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	14.0	nM	7.85	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	48.0	nM	7.32	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity protein kinase CLK3	IC50	=	215.0	nM	6.67	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Glycogen synthase kinase-3 beta	IC50	=	317.0	nM	6.5	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	332.0	nM	6.48	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Casein kinase I isoform epsilon	IC50	=	1100.0	nM	5.96	Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incu...	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