Compound Detail

CHEMBL5404544

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O=C1NC(N[C@@H](CO)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5404544
Phase	Preclinical
Structure Type	MOL
InChI Key	BBCSUMURJUYILA-YMDFIQGPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

364.4

MW (Da)

2.45

ALogP

HBA

HBD

86.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16N4O2S
MW	364.43
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-0.80

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	8.52	8.52	3.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.3	8.3	5.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.22	8.22	6.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.75	6.75	179.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.69	6.69	204.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.54	6.54	290.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.29	6.29	513.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.19	6.19	647.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.78	5.78	1662.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.33	5.33	4694.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	1.0	nM	9.0	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK2	IC50	=	3.0	nM	8.52	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	5.0	nM	8.3	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK1	IC50	=	6.0	nM	8.22	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity protein kinase CLK3	IC50	=	179.0	nM	6.75	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	204.0	nM	6.69	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	290.0	nM	6.54	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	513.0	nM	6.29	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Glycogen synthase kinase-3 beta	IC50	=	647.0	nM	6.19	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	=	1662.0	nM	5.78	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Casein kinase I isoform epsilon	IC50	=	4694.0	nM	5.33	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