Compound Detail

CHEMBL5417147

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COC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5417147
Phase	Preclinical
Structure Type	MOL
InChI Key	RJYLSCSDDDQEPD-ZWSORDCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

408.5

MW (Da)

3.45

ALogP

HBA

HBD

75.6

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H24N4O2S
MW	408.53
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.61

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.7	8.7	2.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	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	7.8	7.8	16.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.62	7.62	24.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.55	6.55	284.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.55	6.55	284.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.52	6.52	304.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.34	6.34	455.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.75	5.75	1760.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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 tyrosine-phosphorylation-regulated kinase 1B	IC50	=	2.0	nM	8.7	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	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	=	16.0	nM	7.8	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	24.0	nM	7.62	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity protein kinase CLK3	IC50	=	284.0	nM	6.55	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	284.0	nM	6.55	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	304.0	nM	6.52	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Glycogen synthase kinase-3 beta	IC50	=	455.0	nM	6.34	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Casein kinase I isoform epsilon	IC50	=	1760.0	nM	5.75	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