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Compound Detail

CHEMBL2386761

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COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386761
Phase Preclinical
Structure Type MOL
InChI Key WYEVMOFRKALLJA-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.96
ALogP
8
HBA
2
HBD
93.0
PSA (Ų)
0.42
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 C18H15N5O2S
MW 365.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

IC50 6 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.88 7.72 13.1 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.72 7.72 19.2 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.7 6.7 200.0 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 = 13.08 nM 7.88 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 13.08 nM 7.88 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 19.22 nM 7.72 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 19.22 nM 7.72 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 40.0 nM 7.4 Inhibition of DYRK1A (unknown origin) 34742016
Glycogen synthase kinase-3 IC50 = 200.0 nM 6.7 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