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Compound Detail

CHEMBL1803079

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CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1803079
Phase Preclinical
Structure Type MOL
InChI Key DYIOAOFYWZXKEX-POHAHGRESA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
1.24
ALogP
5
HBA
2
HBD
72.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O3
MW 273.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.32

Activity Summary

IC50 17 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 7.21 7.21 61.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 7.16 7.025 70.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.0 6.96 100.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.92 6.92 120.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.62 6.62 240.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.51 6.51 310.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 6.26 6.26 550.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 6.19 6.19 650.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.92 5.76 1200.0 2
Casein kinase 2
CHEMBL3832943
 IC50 5.85 5.85 1400.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 5.66 5.59 2200.0 2
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.39 5.39 4100.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 IC50 = 61.0 nM 7.21 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK1 IC50 = 70.0 nM 7.16 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 100.0 nM 7.0 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 120.0 nM 6.92 Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substra... 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 120.0 nM 6.92 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK1 IC50 = 130.0 nM 6.89 Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 240.0 nM 6.62 Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrat... 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 310.0 nM 6.51 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK2 IC50 = 550.0 nM 6.26 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 650.0 nM 6.19 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 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
Casein kinase 2 IC50 = 1400.0 nM 5.85 Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incuba... 34928152
Dual specificity protein kinase CLK3 IC50 = 2200.0 nM 5.66 Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate 21615147
Serine/threonine-protein kinase pim-1 IC50 = 2500.0 nM 5.6 Inhibition of human recombinant Pim1 21615147
Dual specificity protein kinase CLK3 IC50 = 3000.0 nM 5.52 Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli usi... 34928152
Glycogen synthase kinase-3 IC50 = 4100.0 nM 5.39 Inhibition of porcine brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQpSEDEEE as... 34928152
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 7300.0 nM 5.14 Inhibition of human recombinant CDK5/p25 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