Compound Detail

CHEMBL4283751

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N=C1NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4283751
Phase	Preclinical
Structure Type	MOL
InChI Key	GRHRWVRWLAIBGN-POHAHGRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.3

MW (Da)

1.76

ALogP

HBA

HBD

62.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.1	8.1	7.9	2
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.67	7.67	21.6	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	7.62	7.62	24.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	7.17	6.17	68.3	2
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.94	6.94	116.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7.9	nM	8.1	Inhibition of human recombinant full length N-terminal GST-tagged DYRK1A express...	29985601
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	7.9	nM	8.1	Inhibition of DYRK1A (unknown origin)	30243157
Dual specificity protein kinase CLK1	IC50	=	21.6	nM	7.67	Inhibition of human full length recombinant CLK1 expressed in baculovirus by mea...	35863237
Dual specificity protein kinase CLK1	IC50	=	21.6	nM	7.67	Inhibition of human CLK1	34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	24.1	nM	7.62	Inhibition of human recombinant full length N-terminal GST-tagged DYRK1B express...	29985601
Dual specificity protein kinase CLK2	IC50	=	68.3	nM	7.17	Inhibition of human full length recombinant CLK2 expressed in baculovirus by mea...	35863237
Dual specificity protein kinase CLK3	IC50	=	116.0	nM	6.94	Inhibition of human full length recombinant CLK3 expressed in baculovirus by mea...	35863237
Dual specificity protein kinase CLK3	IC50	=	116.0	nM	6.94	Inhibition of human CLK3	34519506
Dual specificity protein kinase CLK2	IC50	=	6803.0	nM	5.17	Inhibition of human CLK2	34519506

PubMed	DOI	Target Context	# Activities
29985601	10.1021/acs.jmedchem.8b00185	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
29985601	10.1021/acs.jmedchem.8b00185	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
35863237	10.1016/j.bmc.2022.116921	Dual specificity protein kinase CLK1	1
35863237	10.1016/j.bmc.2022.116921	Dual specificity protein kinase CLK2	1
35863237	10.1016/j.bmc.2022.116921	Dual specificity protein kinase CLK3	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK3	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK1	1
34519506	10.1021/acs.jmedchem.1c00985	Dual specificity protein kinase CLK2	1
30243157	10.1016/j.ejmech.2018.08.093	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1

Data from ChEMBL 36 via Core Engine