Compound Detail

CHEMBL3884627

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COc1cccc2c1[nH]c1c3ccncc3cc(C(N)=O)c21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3884627
Phase	Preclinical
Structure Type	MOL
InChI Key	GQBQUBULFDQKBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

2.98

ALogP

HBA

HBD

81.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.96	6.96	110.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.34	6.34	460.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.24	6.24	570.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.22	6.22	600.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	5.46	5.46	3500.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.21	5.21	6100.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.06	5.06	8800.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	110.0	nM	6.96	Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli us...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	460.0	nM	6.34	Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli ...	27676471
Dual specificity protein kinase CLK1	IC50	=	570.0	nM	6.24	Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli us...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	600.0	nM	6.22	Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli ...	27676471
Dual specificity protein kinase CLK2	IC50	=	3500.0	nM	5.46	Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli us...	27676471
Dual specificity protein kinase CLK3	IC50	=	6100.0	nM	5.21	Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli us...	27676471
Glycogen synthase kinase-3	IC50	=	8800.0	nM	5.06	Inhibition of porcine brain GSK3alpha/beta using GS-1 as substrate incubated for...	27676471
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	9000.0	nM	5.05	Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 ...	27676471

PubMed	DOI	Target Context	# Activities
27676471	10.1016/j.ejmech.2016.08.069	Unchecked	1
27676471	10.1016/j.ejmech.2016.08.069	Cyclin-dependent kinase 5/CDK5 activator 1	1
27676471	10.1016/j.ejmech.2016.08.069	Glycogen synthase kinase-3	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK1	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK2	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK3	1
27676471	10.1016/j.ejmech.2016.08.069	Dual specificity protein kinase CLK4	1
27676471	10.1016/j.ejmech.2016.08.069	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine