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Compound Detail

CHEMBL2386748

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

Basic Information

ChEMBL ID CHEMBL2386748
Phase Preclinical
Structure Type MOL
InChI Key VONVAHFLRYRXSJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.23
ALogP
7
HBA
2
HBD
83.8
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 C17H11F2N5OS
MW 371.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 9.03 9.03 0.9 4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.97 8.97 1.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.94 nM 9.03 Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.94 nM 9.03 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.94 nM 9.03 Inhibition of human DYRK1A using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 0.94 nM 9.03 Inhibition of DYRK1A (unknown origin) 34742016
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.07 nM 8.97 Inhibition of recombinant DYRK1B (unknown origin) after 120 mins in presence of ... 24900699
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.07 nM 8.97 HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.07 nM 8.97 Inhibition of human DYRK1B using [33P]-ATP incubated for 120 mins 27766861
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 1.07 nM 8.97 Inhibition of DYRK1B (unknown origin) 34742016

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
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
27766861 10.1021/acs.jmedchem.6b01083 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
34742016 10.1016/j.ejmech.2021.113949 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1

Data from ChEMBL 36 via Core Engine