Compound Detail

CHEMBL5438158

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5438158
Phase	Preclinical
Structure Type	MOL
InChI Key	QIYXLIZWXGGKOO-XRVIQIRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

3.77

ALogP

HBA

HBD

66.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 12 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.3	8.3	5.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.15	8.15	7.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.92	7.92	12.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.89	7.89	13.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	7.33	7.33	47.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.84	6.84	146.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.77	6.77	169.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.71	6.71	194.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	6.21	6.21	612.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	5.0	nM	8.3	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 3	IC50	=	12.0	nM	7.92	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	13.0	nM	7.89	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	47.0	nM	7.33	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	146.0	nM	6.84	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Glycogen synthase kinase-3 beta	IC50	=	169.0	nM	6.77	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Dual specificity protein kinase CLK3	IC50	=	194.0	nM	6.71	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Casein kinase I isoform epsilon	IC50	=	612.0	nM	6.21	Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incu...	37487467

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