Compound Detail

CHEMBL5429359

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COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3n2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5429359
Phase	Preclinical
Structure Type	MOL
InChI Key	PPZINUUIYSVIGC-AISSWFOISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

359.5

MW (Da)

2.17

ALogP

HBA

HBD

88.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H21N5O2S
MW	359.46
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-0.80

Activity Summary

IC50 10 meas. best 7.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.58	7.58	26.4	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.47	7.47	33.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	7.44	7.44	36.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.07	7.07	85.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.66	6.66	219.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.54	6.54	288.7	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.86	5.86	1377.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	5.37	5.37	4270.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.36	5.36	4364.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.32	5.32	4783.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	26.4	nM	7.58	Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity protein kinase CLK1	IC50	=	33.6	nM	7.47	Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	36.5	nM	7.44	Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	85.0	nM	7.07	Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity protein kinase CLK3	IC50	=	219.2	nM	6.66	Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity protein kinase CLK2	IC50	=	288.7	nM	6.54	Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1377.0	nM	5.86	Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g...	38051674
Glycogen synthase kinase-3	IC50	=	4270.0	nM	5.37	Inhibition of human recombinant GSK3 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	4364.0	nM	5.36	Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	4783.0	nM	5.32	Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g...	38051674

Literature References

PubMed	DOI	Target Context	# Activities
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity protein kinase CLK1	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity protein kinase CLK4	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
38051674	10.1021/acs.jmedchem.3c01888	Cyclin-dependent kinase 5	1
38051674	10.1021/acs.jmedchem.3c01888	Casein kinase I	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity protein kinase CLK2	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity protein kinase CLK3	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
38051674	10.1021/acs.jmedchem.3c01888	Dual specificity tyrosine-phosphorylation-regulated kinase 4	1
38051674	10.1021/acs.jmedchem.3c01888	Glycogen synthase kinase-3	1

Data from ChEMBL 36 via Core Engine