Compound Detail

CHEMBL5428651

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1NC(N[C@H]2C3CC4CC2C[C@](O)(C4)C3)=N/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5428651
Phase	Preclinical
Structure Type	MOL
InChI Key	JFDRONLMXPRQPP-MEODAHEFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.5

MW (Da)

2.65

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	-0.50

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 1A CHEMBL2292	IC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	9.0	9.0	1.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.4	8.4	4.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.0	8.0	10.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.96	7.96	11.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.91	6.91	122.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.53	6.53	296.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.49	6.49	321.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.2	6.2	626.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.64	5.64	2303.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.27	5.27	5374.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.01	5.01	9800.0	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 tyrosine-phosphorylation-regulated kinase 1A	IC50	=	1.0	nM	9.0	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK1	IC50	=	4.0	nM	8.4	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	10.0	nM	8.0	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	11.0	nM	7.96	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	122.0	nM	6.91	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	296.0	nM	6.53	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	321.0	nM	6.49	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity protein kinase CLK3	IC50	=	626.0	nM	6.2	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2303.0	nM	5.64	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Glycogen synthase kinase-3 beta	IC50	=	5374.0	nM	5.27	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Casein kinase I isoform epsilon	IC50	=	9800.0	nM	5.01	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