Compound Detail

CHEMBL5439276

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CNCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439276
Phase	Preclinical
Structure Type	MOL
InChI Key	HLMDVZUSIQUTDS-ULPVBNQHSA-N
Parent Compound	CHEMBL5500103
Active Moiety	CHEMBL5500103

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

377.5

MW (Da)

2.67

ALogP

HBA

HBD

78.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H21Cl2N5OS
MW	450.40
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-0.69

Activity Summary

IC50 12 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.1	8.1	8.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.58	7.58	26.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.52	7.52	30.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	7.52	7.52	30.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.46	7.46	35.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.35	7.35	45.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.21	7.21	61.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.64	6.64	227.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.62	6.62	239.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	6.56	6.56	274.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.7	5.7	2007.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	5.2	5.2	6345.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	8.0	nM	8.1	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	26.0	nM	7.58	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	30.0	nM	7.52	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity protein kinase CLK3	IC50	=	30.0	nM	7.52	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Dual specificity protein kinase CLK1	IC50	=	35.0	nM	7.46	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	45.0	nM	7.35	Inhibition of human DYRK3 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	61.0	nM	7.21	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Glycogen synthase kinase-3 beta	IC50	=	227.0	nM	6.64	Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 r...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	239.0	nM	6.62	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	274.0	nM	6.56	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2007.0	nM	5.7	Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residue...	37487467
Casein kinase I isoform epsilon	IC50	=	6345.0	nM	5.2	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