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Compound Detail

CHEMBL380093

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COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380093
Phase Preclinical
Structure Type MOL
InChI Key HXGLQQGNMQRHCK-IZZDOVSWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

379.2
MW (Da)
3.17
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.63
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 C17H12Cl2N2O4
MW 379.20
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.91

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.6 4.95 2500.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL4750
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2500.0 nM 5.6 Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells 16698266
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2500.0 nM 5.6 Inhibition of Dyrk1 autophosphorylation 19282176
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 50000.0 nM 4.3 Inhibition of DYRK1A (unknown origin) autophosphorylation 30243157

Literature References

PubMed DOI Target Context # Activities
19282176 10.1016/j.bmcl.2009.02.062 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
16698266 10.1016/j.bmcl.2006.04.042 Casein kinase II 1
30243157 10.1016/j.ejmech.2018.08.093 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
16698266 10.1016/j.bmcl.2006.04.042 Tyrosine-protein kinase Lck 1
16698266 10.1016/j.bmcl.2006.04.042 Tyrosine-protein kinase ABL1 1
16698266 10.1016/j.bmcl.2006.04.042 CaM kinase II 1
16698266 10.1016/j.bmcl.2006.04.042 Cyclin-dependent kinase 2/cyclin A 1
16698266 10.1016/j.bmcl.2006.04.042 Cyclin-dependent kinase 5/CDK5 activator 1 1
16698266 10.1016/j.bmcl.2006.04.042 Mitogen-activated protein kinase 14 1
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity protein kinase CLK3 1
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
16698266 10.1016/j.bmcl.2006.04.042 Glycogen synthase kinase-3 beta 1
16698266 10.1016/j.bmcl.2006.04.042 Mitogen-activated protein kinase 10 1
16698266 10.1016/j.bmcl.2006.04.042 Mitogen-activated protein kinase 1 1
16698266 10.1016/j.bmcl.2006.04.042 cAMP-dependent protein kinase (PKA) 1
16698266 10.1016/j.bmcl.2006.04.042 Protein kinase C alpha type 1
16698266 10.1016/j.bmcl.2006.04.042 MAP kinase-activated protein kinase 5 1

Data from ChEMBL 36 via Core Engine