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Compound Detail

CHEMBL2322135

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c1cc2c(ncc3[nH]nc(C4CCCCC4)c32)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322135
Phase Preclinical
Structure Type MOL
InChI Key NQKQBQVEFPTHFU-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.49
ALogP
2
HBA
2
HBD
57.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N4
MW 240.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.73

Activity Summary

IC50 7 meas. best 8.52
EC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.52 8.52 3.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.0 8.0 10.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.3 7.3 50.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.05 7.05 90.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.89 6.89 130.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 EC50 6.77 6.77 170.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.66 6.66 220.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 5.89 5.89 1300.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 3.0 nM 8.52 Inhibition of JAK1 (unknown origin) after 2.5 hrs by time-resolved fluorescence ... 23265875
Tyrosine-protein kinase JAK2 IC50 = 10.0 nM 8.0 Inhibition of JAK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence ... 23265875
Non-receptor tyrosine-protein kinase TYK2 IC50 = 50.0 nM 7.3 Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence ... 23265875
Vascular endothelial growth factor receptor 2 IC50 = 90.0 nM 7.05 Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence r... 23265875
Aurora kinase A IC50 = 130.0 nM 6.89 Inhibition of Aurora 1 (unknown origin) after 2.5 hrs by time-resolved fluoresce... 23265875
Tyrosine-protein kinase JAK1 EC50 = 170.0 nM 6.77 Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent ST... 23265875
Receptor-type tyrosine-protein kinase FLT3 IC50 = 220.0 nM 6.66 Inhibition of FLT3 (unknown origin) after 2.5 hrs by time-resolved fluorescence ... 23265875
Protein kinase C alpha type IC50 = 1300.0 nM 5.89 Inhibition of PKCalpha (unknown origin) after 2.5 hrs by time-resolved fluoresce... 23265875
Tyrosine-protein kinase JAK2 EC50 = 4200.0 nM 5.38 Inhibition of JAK2 in human UT7 cells assessed as inhibition of Epo-dependent ST... 23265875

Literature References

PubMed DOI Target Context # Activities
23265875 10.1016/j.bmcl.2012.11.108 Tyrosine-protein kinase JAK2 2
23265875 10.1016/j.bmcl.2012.11.108 Tyrosine-protein kinase JAK1 2
23265875 10.1016/j.bmcl.2012.11.108 Unchecked 1
23265875 10.1016/j.bmcl.2012.11.108 Non-receptor tyrosine-protein kinase TYK2 1
23265875 10.1016/j.bmcl.2012.11.108 Protein kinase C alpha type 1
23265875 10.1016/j.bmcl.2012.11.108 Vascular endothelial growth factor receptor 2 1
23265875 10.1016/j.bmcl.2012.11.108 Receptor-type tyrosine-protein kinase FLT3 1
23265875 10.1016/j.bmcl.2012.11.108 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine