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Compound Detail

CHEMBL2386744

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COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386744
Phase Preclinical
Structure Type MOL
InChI Key ZBELDPMWYXDLNY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
4.86
ALogP
7
HBA
2
HBD
83.8
PSA (Ų)
0.36
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 C17H11BrFN5OS
MW 432.28
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.8 8.18 0.2 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 9.62 8.1533 0.2 3
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.8 6.8 160.0 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 = 0.16 nM 9.8 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 0.24 nM 9.62 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 3.6 nM 8.44 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 6.55 nM 8.18 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Glycogen synthase kinase-3 IC50 = 160.0 nM 6.8 Inhibition of GSK3alpha/beta (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 220.0 nM 6.66 Inhibition of DYRK1B (unknown origin) 30243157
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 500.0 nM 6.3 Inhibition of DYRK1A (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
30243157 10.1016/j.ejmech.2018.08.093 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
30243157 10.1016/j.ejmech.2018.08.093 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1

Data from ChEMBL 36 via Core Engine