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Compound Detail

CHEMBL2386750

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COC(=N)c1nc2ccc3ncnc(Nc4cccc(C#N)c4)c3c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386750
Phase Preclinical
Structure Type MOL
InChI Key ZSZSXTFUWZNVBW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.83
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.42
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 C18H12N6OS
MW 360.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.37 7.37 42.7 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 7.14 7.14 72.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 42.7 nM 7.37 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 42.7 nM 7.37 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 71.98 nM 7.14 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 71.98 nM 7.14 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -

Literature References

PubMed DOI Target Context # Activities
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
24900699 10.1021/ml400137s Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1

Data from ChEMBL 36 via Core Engine