Compound Detail

CHEMBL5416947

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COC(=O)[C@@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416947
Phase	Preclinical
Structure Type	MOL
InChI Key	WQYUNADCLFWKGN-LPPOOGIUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

2.50

ALogP

HBA

HBD

92.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.05	7.05	89.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.91	6.91	122.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.81	6.81	154.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.38	6.38	419.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.0	6.0	994.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.17	5.17	6815.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.08	5.08	8379.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	89.0	nM	7.05	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK1	IC50	=	122.0	nM	6.91	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	154.0	nM	6.81	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	419.0	nM	6.38	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	994.0	nM	6.0	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	6815.0	nM	5.17	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	8379.0	nM	5.08	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	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