Compound Detail

CHEMBL1803082

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CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1803082
Phase	Preclinical
Structure Type	MOL
InChI Key	MIEPXFZAJZPNFG-UITAMQMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

259.3

MW (Da)

0.85

ALogP

HBA

HBD

72.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H13N3O3
MW	259.26
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-0.23

Activity Summary

IC50 17 meas. best 7.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	7.22	7.22	60.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.19	6.795	65.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.85	6.85	140.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.8	6.76	160.0	2
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.42	6.42	380.0	1
Casein kinase 2 CHEMBL3832943	IC50	6.39	6.39	410.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.39	6.39	410.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	6.33	6.33	470.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.32	6.32	480.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.92	5.715	1200.0	2
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.64	5.535	2300.0	2
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.62	5.62	2400.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.62	5.62	2400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	IC50	=	60.0	nM	7.22	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	65.0	nM	7.19	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	140.0	nM	6.85	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	160.0	nM	6.8	Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substra...	21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	190.0	nM	6.72	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity protein kinase CLK2	IC50	=	380.0	nM	6.42	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	400.0	nM	6.4	Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21615147
Casein kinase 2	IC50	=	410.0	nM	6.39	Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	410.0	nM	6.39	Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrat...	21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	470.0	nM	6.33	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	480.0	nM	6.32	Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	1200.0	nM	5.92	Inhibition of human recombinant Pim1 expressed in Escherichia coli using histone...	34928152
Dual specificity protein kinase CLK3	IC50	=	2300.0	nM	5.64	Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi...	34928152
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	2400.0	nM	5.62	Inhibition of human recombinant CDK5/p25	21615147
Glycogen synthase kinase-3	IC50	=	2400.0	nM	5.62	Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as...	34928152
Serine/threonine-protein kinase pim-1	IC50	=	3100.0	nM	5.51	Inhibition of human recombinant Pim1	21615147
Dual specificity protein kinase CLK3	IC50	=	3700.0	nM	5.43	Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate	21615147

Literature References

PubMed	DOI	Target Context	# Activities
34928152	10.1021/acs.jmedchem.1c01141	Unchecked	2
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK3	1
34928152	10.1021/acs.jmedchem.1c01141	HT-22	1
34928152	10.1021/acs.jmedchem.1c01141	Casein kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	Serine/threonine-protein kinase pim-1	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 3	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK2	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK1	1
21615147	10.1021/jm200274d	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity protein kinase CLK4	1
34928152	10.1021/acs.jmedchem.1c01141	Glycogen synthase kinase-3	1
21615147	10.1021/jm200274d	Unchecked	1
21615147	10.1021/jm200274d	Glycogen synthase kinase-3	1
21615147	10.1021/jm200274d	Serine/threonine-protein kinase pim-1	1
21615147	10.1021/jm200274d	Cyclin-dependent kinase 5/CDK5 activator 1	1
21615147	10.1021/jm200274d	Dual specificity protein kinase CLK3	1
21615147	10.1021/jm200274d	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine