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Compound Detail

CHEMBL377430

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COc1cccc(NC(=O)Nc2nnc(-c3ccncc3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377430
Phase Preclinical
Structure Type MOL
InChI Key ABANLXYNSSVWDG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.25
ALogP
6
HBA
2
HBD
89.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N5O2S
MW 327.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.28

Activity Summary

IC50 2 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 5.6 2500.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL4750
 IC50 5.3 5.3 5000.0 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 DYRK1A (unknown origin) autophosphorylation 30243157
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 5000.0 nM 5.3 Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells 16698266

Literature References

PubMed DOI Target Context # Activities
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity tyrosine-phosphorylation-regulated kinase 2 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 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 Casein kinase II 1
16698266 10.1016/j.bmcl.2006.04.042 Dual specificity protein kinase CLK3 1
16698266 10.1016/j.bmcl.2006.04.042 Mitogen-activated protein kinase 14 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 Tyrosine-protein kinase Lck 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