Compound Detail

CHEMBL5406672

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COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406672
Phase	Preclinical
Structure Type	MOL
InChI Key	USSKXRGFNVFHFF-FNMPFJKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.5

MW (Da)

3.65

ALogP

HBA

HBD

66.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H26N4O2S
MW	398.53
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-0.91

Activity Summary

IC50 10 meas. best 6.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.77	6.77	168.5	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.62	6.62	239.8	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.6	6.6	249.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.3	6.3	505.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.19	6.19	643.4	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.18	6.18	662.7	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.08	6.08	841.9	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.9	5.9	1259.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.54	5.54	2862.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	5.05	5.05	8988.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	168.5	nM	6.77	Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity protein kinase CLK4	IC50	=	239.8	nM	6.62	Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity protein kinase CLK1	IC50	=	249.8	nM	6.6	Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	505.9	nM	6.3	Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity protein kinase CLK2	IC50	=	643.4	nM	6.19	Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	662.7	nM	6.18	Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	841.9	nM	6.08	Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity protein kinase CLK3	IC50	=	1259.0	nM	5.9	Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	2862.0	nM	5.54	Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g...	38051674
Glycogen synthase kinase-3	IC50	=	8988.0	nM	5.05	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