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Compound Detail

CHEMBL2386753

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COC(=N)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386753
Phase Preclinical
Structure Type MOL
InChI Key OTKQTETZDVGXBV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.68
ALogP
9
HBA
2
HBD
102.2
PSA (Ų)
0.41
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 C18H13N5O3S
MW 379.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.78 8.2967 1.6 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.38 8.38 4.2 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.18 6.18 660.0 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 = 1.65 nM 8.78 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1.65 nM 8.78 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 4.2 nM 8.38 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 4.2 nM 8.38 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 47.0 nM 7.33 Inhibition of DYRK1A (unknown origin) 34742016
Glycogen synthase kinase-3 IC50 = 660.0 nM 6.18 Inhibition of GSK3alpha/beta (unknown origin) 34742016

Literature References

PubMed DOI Target Context # Activities
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
34742016 10.1016/j.ejmech.2021.113949 Cyclin-dependent kinase 1 1
34742016 10.1016/j.ejmech.2021.113949 Cyclin-dependent kinase 5 1
34742016 10.1016/j.ejmech.2021.113949 Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine