Compound Detail

CHEMBL5433334

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CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5433334
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHTZVZJNJGCSJO-GESOSKEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

386.5

MW (Da)

3.51

ALogP

HBA

HBD

66.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H26N4O2S
MW	386.52
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.07

Activity Summary

IC50 10 meas. best 7.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.23	7.23	58.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.78	6.78	165.1	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.7	6.7	200.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.68	6.68	207.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.64	6.64	228.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.17	6.17	672.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.05	6.05	889.2	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.87	5.87	1357.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.59	5.59	2563.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	5.1	5.1	7867.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	58.5	nM	7.23	Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	165.1	nM	6.78	Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity protein kinase CLK1	IC50	=	200.4	nM	6.7	Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	207.3	nM	6.68	Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	228.8	nM	6.64	Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity protein kinase CLK2	IC50	=	672.1	nM	6.17	Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	889.2	nM	6.05	Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity protein kinase CLK3	IC50	=	1357.0	nM	5.87	Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	2563.0	nM	5.59	Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g...	38051674
Glycogen synthase kinase-3	IC50	=	7867.0	nM	5.1	Inhibition of human recombinant GSK3 assessed as incorporation of 33Pi using [ga...	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