Compound Detail

CHEMBL3823483

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Nc1ncc2cc3cnccc3c(N)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823483
Phase	Preclinical
Structure Type	MOL
InChI Key	PQAQQDCVZZTPPJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

211.2

MW (Da)

1.34

ALogP

HBA

HBD

90.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	7.55	7.55	28.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	7.39	7.39	41.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.32	5.32	4800.0	1
Unchecked CHEMBL612545	IC50	5.24	5.24	5800.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.04	5.04	9100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	28.0	nM	7.55	Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli us...	27128181
Dual specificity protein kinase CLK1	IC50	=	41.0	nM	7.39	Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli us...	27128181
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	4800.0	nM	5.32	Inhibition of GST-tagged human recombinant CDK5/p25 expressed in Escherichia col...	27128181
Unchecked	IC50	=	5800.0	nM	5.24	Inhibition of porcine brain CK1 delta/epsilon using CK-S as substrate incubated ...	27128181
Glycogen synthase kinase-3	IC50	=	9100.0	nM	5.04	Inhibition of porcine brain GSK3alpha/beta using GS-1 as substrate incubated for...	27128181

PubMed	DOI	Target Context	# Activities
27128181	10.1016/j.ejmech.2016.04.004	Cyclin-dependent kinase 5/CDK5 activator 1	1
27128181	10.1016/j.ejmech.2016.04.004	Glycogen synthase kinase-3	1
27128181	10.1016/j.ejmech.2016.04.004	Unchecked	1
27128181	10.1016/j.ejmech.2016.04.004	Dual specificity protein kinase CLK1	1
27128181	10.1016/j.ejmech.2016.04.004	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27469128	10.1016/j.bmcl.2016.07.032	Cyclin-dependent kinase 5/CDK5 activator 1	1
27469128	10.1016/j.bmcl.2016.07.032	Dual specificity protein kinase CLK1	1
27469128	10.1016/j.bmcl.2016.07.032	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27469128	10.1016/j.bmcl.2016.07.032	Unchecked	1
27469128	10.1016/j.bmcl.2016.07.032	Glycogen synthase kinase-3	1
30731399	10.1016/j.ejmech.2019.01.052	TERT-RPE1	1
30731399	10.1016/j.ejmech.2019.01.052	HCT-116	1
30731399	10.1016/j.ejmech.2019.01.052	MDA-MB-231	1
30731399	10.1016/j.ejmech.2019.01.052	SH-SY5Y	1
30731399	10.1016/j.ejmech.2019.01.052	U2OS	1

Data from ChEMBL 36 via Core Engine