Compound Detail

CHEMBL5405969

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O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405969
Phase	Preclinical
Structure Type	MOL
InChI Key	KQCIEIGKPXQRLM-NVNXTCNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

334.4

MW (Da)

2.91

ALogP

HBA

HBD

66.4

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14N4OS
MW	334.40
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.06

Activity Summary

IC50 11 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.89	7.89	13.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.8	7.8	16.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.39	7.39	41.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.31	7.31	49.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.07	7.07	86.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.55	6.55	280.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.92	5.92	1214.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.79	5.79	1639.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.71	5.71	1937.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.67	5.67	2147.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.21	5.21	6106.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	13.0	nM	7.89	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK1	IC50	=	16.0	nM	7.8	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	41.0	nM	7.39	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	49.0	nM	7.31	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	86.0	nM	7.07	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity protein kinase CLK3	IC50	=	280.0	nM	6.55	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	1214.0	nM	5.92	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1639.0	nM	5.79	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	1937.0	nM	5.71	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Glycogen synthase kinase-3 beta	IC50	=	2147.0	nM	5.67	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	=	6106.0	nM	5.21	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	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