Compound Detail

CHEMBL5422100

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O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5422100
Phase	Preclinical
Structure Type	MOL
InChI Key	MXEZQEFCKXVMFN-FXBPXSCXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

3.93

ALogP

HBA

HBD

66.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.92	7.92	12.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.92	7.92	12.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.7	7.7	20.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.43	7.43	37.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.32	7.32	48.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.83	5.83	1481.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.43	5.43	3698.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.42	5.42	3806.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	12.0	nM	7.92	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	12.0	nM	7.92	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK1	IC50	=	20.0	nM	7.7	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity protein kinase CLK2	IC50	=	37.0	nM	7.43	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	48.0	nM	7.32	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK3	IC50	=	1481.0	nM	5.83	Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells ...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	3698.0	nM	5.43	Inhibition of human DYRK4 using RBERCHKtide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	3806.0	nM	5.42	Inhibition of human DYRK3 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