Compound Detail

CHEMBL5399810

Enter ChEMBL ID:

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

CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399810
Phase	Preclinical
Structure Type	MOL
InChI Key	YRFAWSIUIFNVQA-BYDNTSKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

3.03

ALogP

HBA

HBD

75.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.0	7.0	100.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.68	6.68	207.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.57	6.57	267.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.04	6.04	903.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	5.46	5.46	3477.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.29	5.29	5170.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.17	5.17	6830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	100.0	nM	7.0	Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for ...	37487467
Dual specificity protein kinase CLK1	IC50	=	207.0	nM	6.68	Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residue...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	267.0	nM	6.57	Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	903.0	nM	6.04	Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incu...	37487467
Dual specificity protein kinase CLK2	IC50	=	3477.0	nM	5.46	Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrat...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	5170.0	nM	5.29	Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incub...	37487467
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	6830.0	nM	5.17	Inhibition of human DYRK4 using RBERCHKtide 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