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Compound Detail

CHEMBL5661858

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C=CC(=O)Nc1ccc2ncn(-c3cncc(Nc4ccccc4)n3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661858
Phase Preclinical
Structure Type MOL
InChI Key CVFYLUGNOLKEFO-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N6O
MW 356.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.7 7.11 20.0 2
Vascular endothelial growth factor receptor 1
CHEMBL1868
 IC50 6.26 6.26 550.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.19 6.19 640.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.18 6.18 660.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.01 6.01 980.0 1
Serine/threonine-protein kinase 16
CHEMBL3938
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 20.0 nM 7.7 Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase JAK3 IC50 = 300.0 nM 6.52 Inhibition of JAK3 (unknown origin) by trFRET binding assay 27840070
Vascular endothelial growth factor receptor 1 IC50 = 550.0 nM 6.26 Inhibition of FLT1 (unknown origin) by trFRET binding assay 27840070
Vascular endothelial growth factor receptor 2 IC50 = 550.0 nM 6.26 Inhibition of KDR (unknown origin) by trFRET binding assay 27840070
Tyrosine-protein kinase BTK IC50 = 640.0 nM 6.19 Inhibition of BTK (unknown origin) by trFRET binding assay 27840070
Tyrosine-protein kinase Fyn IC50 = 660.0 nM 6.18 Inhibition of FYN (unknown origin) by trFRET binding assay 27840070
Proto-oncogene tyrosine-protein kinase Src IC50 = 980.0 nM 6.01 Inhibition of SRC (unknown origin) by trFRET binding assay 27840070
Serine/threonine-protein kinase 16 IC50 = 1000.0 nM 6.0 Inhibition of STK16 (unknown origin) by trFRET binding assay 27840070

Literature References

PubMed DOI Target Context # Activities
27840070 10.1016/j.chembiol.2016.10.008 Unchecked 3
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK3 2
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase BTK 1
27840070 10.1016/j.chembiol.2016.10.008 Vascular endothelial growth factor receptor 1 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase Fyn 1
27840070 10.1016/j.chembiol.2016.10.008 Vascular endothelial growth factor receptor 2 1
27840070 10.1016/j.chembiol.2016.10.008 Proto-oncogene tyrosine-protein kinase Src 1
27840070 10.1016/j.chembiol.2016.10.008 Serine/threonine-protein kinase 16 1

Data from ChEMBL 36 via Core Engine