Compound Detail

CHEMBL5430240

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COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5430240
Phase	Preclinical
Structure Type	MOL
InChI Key	YODZFSMGOHOZRM-DZGUVLCISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.6

MW (Da)

4.04

ALogP

HBA

HBD

66.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.24	6.24	581.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	5.92	5.92	1210.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.85	5.85	1423.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.37	5.37	4223.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.33	5.33	4688.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.27	5.27	5323.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	5.25	5.25	5618.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.06	5.06	8703.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	581.0	nM	6.24	Inhibition of human recombinant DYRK2 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity protein kinase CLK4	IC50	=	1210.0	nM	5.92	Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity protein kinase CLK1	IC50	=	1423.0	nM	5.85	Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	4223.0	nM	5.37	Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity protein kinase CLK3	IC50	=	4688.0	nM	5.33	Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [ga...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	5323.0	nM	5.27	Inhibition of human recombinant DYRK3 assessed as incorporation of 33Pi using [g...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	5618.0	nM	5.25	Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-A...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 4	IC50	=	8703.0	nM	5.06	Inhibition of human recombinant DYRK4 assessed as incorporation of 33Pi using [g...	38051674

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