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Compound Detail

CHEMBL1802355

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COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802355
Phase Preclinical
Structure Type MOL
InChI Key UGUVGLVHRPLWRS-ZSOIEALJSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.36
ALogP
6
HBA
2
HBD
81.2
PSA (Ų)
0.84
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 C18H15N3O4
MW 337.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.42

Activity Summary

IC50 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.1 6.995 80.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 6.96 6.96 110.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.96 6.96 110.0 1
Dual specificity protein kinase CLK4
CHEMBL1075283
 IC50 6.89 6.89 130.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 6.85 6.465 140.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.57 6.57 270.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 IC50 5.22 5.22 6000.0 1
Dual specificity protein kinase CLK2
CHEMBL1075281
 IC50 5.12 5.12 7500.0 1
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 80.0 nM 7.1 Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substra... 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 110.0 nM 6.96 Inhibition of rat recombinant GST-tagged DYRK1A using KKISGRLSPIMTEQ as substrat... 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 110.0 nM 6.96 Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK4 IC50 = 130.0 nM 6.89 Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 130.0 nM 6.89 Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us... 34928152
Dual specificity protein kinase CLK1 IC50 = 140.0 nM 6.85 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 270.0 nM 6.57 Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli u... 34928152
Dual specificity protein kinase CLK1 IC50 = 830.0 nM 6.08 Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate 21615147
Dual specificity tyrosine-phosphorylation-regulated kinase 3 IC50 = 6000.0 nM 5.22 Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us... 34928152
Dual specificity protein kinase CLK2 IC50 = 7500.0 nM 5.12 Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi... 34928152
Dual specificity protein kinase CLK3 IC50 = 10000.0 nM 5.0 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