Compound Detail

CHEMBL3883639

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COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3883639
Phase	Preclinical
Structure Type	MOL
InChI Key	PAHHKMMVQJCPJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.3

MW (Da)

3.75

ALogP

HBA

HBD

61.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.29	7.29	51.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	7.24	7.24	57.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.96	6.96	110.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.66	6.66	220.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.43	6.43	370.0	1
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	6.15	6.15	710.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.1	6.1	800.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	51.0	nM	7.29	Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli us...	27676471
Dual specificity protein kinase CLK4	IC50	=	57.0	nM	7.24	Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli us...	27676471
Dual specificity protein kinase CLK2	IC50	=	110.0	nM	6.96	Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli us...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	220.0	nM	6.66	Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli ...	27676471
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	370.0	nM	6.43	Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli ...	27676471
Dual specificity protein kinase CLK3	IC50	=	710.0	nM	6.15	Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli us...	27676471
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	800.0	nM	6.1	Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 ...	27676471
Glycogen synthase kinase-3	IC50	=	1700.0	nM	5.77	Inhibition of porcine brain GSK3alpha/beta using GS-1 as substrate incubated for...	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