Compound Detail

CHEMBL567331

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c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567331
Phase	Preclinical
Structure Type	MOL
InChI Key	QFBOPHGXTBOQRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

361.4

MW (Da)

4.70

ALogP

HBA

HBD

56.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H15N3O2S
MW	361.43
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.28

Activity Summary

IC50 12 meas. best 7.57

Kd 7 meas. best 7.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.57	7.39	27.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.57	7.57	27.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.43	7.33	37.0	2
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.43	7.43	37.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.41	7.3033	39.0	3
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	7.3	7.3	50.0	1
Epidermal growth factor receptor CHEMBL203	Kd	6.64	6.64	230.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	6.37	6.37	430.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.33	5.745	470.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	6.33	6.33	470.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.17	5.945	680.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	6.17	6.17	680.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.16	6.16	697.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	27.0	nM	7.57	Inhibition of Dyrk1A kinase	21450467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	27.0	nM	7.57	Binding affinity to Dyrk1A assessed as dissociation constant	19837585
Dual specificity protein kinase CLK1	IC50	=	37.0	nM	7.43	Inhibition of human CLK1	34519506
Dual specificity protein kinase CLK1	Kd	=	37.0	nM	7.43	Binding affinity to Clk1 assessed as dissociation constant	19837585
Dual specificity protein kinase CLK4	IC50	=	39.0	nM	7.41	Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assa...	21450467
Dual specificity protein kinase CLK4	IC50	=	50.0	nM	7.3	Inhibition of human CLK4	34519506
Dual specificity protein kinase CLK4	Kd	=	50.0	nM	7.3	Binding affinity to Clk4 assessed as dissociation constant	19837585
Dual specificity protein kinase CLK1	IC50	=	59.0	nM	7.23	Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assa...	21450467
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	62.0	nM	7.21	Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase as...	21450467
Dual specificity protein kinase CLK4	IC50	=	63.0	nM	7.2	Inhibition of Clk4	19837585
Epidermal growth factor receptor	Kd	=	230.0	nM	6.64	Binding affinity to EGFR assessed as dissociation constant	19837585
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	430.0	nM	6.37	Binding affinity to Dyrk1B assessed as dissociation constant	19837585
Dual specificity protein kinase CLK3	IC50	=	470.0	nM	6.33	Inhibition of human CLK3	34519506
Dual specificity protein kinase CLK3	Kd	=	470.0	nM	6.33	Binding affinity to Clk3 assessed as dissociation constant	19837585
Dual specificity protein kinase CLK2	Kd	=	680.0	nM	6.17	Binding affinity to Clk2 assessed as dissociation constant	19837585
Dual specificity protein kinase CLK2	IC50	=	680.0	nM	6.17	Inhibition of human CLK2	34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	697.0	nM	6.16	Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase as...	21450467
Dual specificity protein kinase CLK2	IC50	=	1902.0	nM	5.72	Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assa...	21450467
Dual specificity protein kinase CLK3	IC50	=	6936.0	nM	5.16	Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assa...	21450467

Literature References

PubMed	DOI	Target Context	# Activities
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity protein kinase CLK4	2
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity protein kinase CLK2	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK4	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK2	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK1	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK3	1
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity protein kinase CLK1	1
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity protein kinase CLK4	1
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity protein kinase CLK3	1
21450467	10.1016/j.bmcl.2011.02.114	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
19837585	10.1016/j.bmcl.2009.09.121	Epidermal growth factor receptor	1
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity protein kinase CLK3	1
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity protein kinase CLK2	1
19837585	10.1016/j.bmcl.2009.09.121	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine