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Compound Detail

CHEMBL4204801

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N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204801
Phase Preclinical
Structure Type MOL
InChI Key LZECOFRPCLZCOI-MDWZMJQESA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.62
ALogP
3
HBA
2
HBD
95.6
PSA (Ų)
0.57
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 C17H12N4O
MW 288.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.02

Activity Summary

IC50 12 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.66 7.66 22.0 2
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.36 7.36 44.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.31 7.31 49.0 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.66 6.66 220.0 2
Tyrosine-protein kinase TXK
CHEMBL4367
 IC50 5.78 5.78 1670.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.69 5.69 2050.0 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 5.62 5.62 2410.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 5.16 5.16 6930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Blk IC50 = 22.0 nM 7.66 Inhibition of BLK (unknown origin) 28844493
Tyrosine-protein kinase Blk IC50 = 22.0 nM 7.66 Inhibition of BLK (unknown origin) 27840070
Receptor tyrosine-protein kinase erbB-4 IC50 = 44.0 nM 7.36 Inhibition of ERBB4 (unknown origin) 28844493
Receptor tyrosine-protein kinase erbB-4 IC50 = 44.0 nM 7.36 Inhibition of ERB-B4 (unknown origin) 27840070
Tyrosine-protein kinase JAK3 IC50 = 49.0 nM 7.31 Inhibition of JAK3 (unknown origin) 28844493
Tyrosine-protein kinase JAK3 IC50 = 49.0 nM 7.31 Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase ITK/TSK IC50 = 220.0 nM 6.66 Inhibition of ITK (unknown origin) 28844493
Tyrosine-protein kinase ITK/TSK IC50 = 221.0 nM 6.66 Inhibition of ITK (unknown origin) 27840070
Tyrosine-protein kinase TXK IC50 = 1670.0 nM 5.78 Inhibition of TXK (unknown origin) 27840070
Receptor tyrosine-protein kinase erbB-2 IC50 = 2050.0 nM 5.69 Inhibition of ERB-B2 (unknown origin) 27840070
Cytoplasmic tyrosine-protein kinase BMX IC50 = 2410.0 nM 5.62 Inhibition of BMX (unknown origin) 27840070
Tyrosine-protein kinase Tec IC50 = 6930.0 nM 5.16 Inhibition of TEC (unknown origin) 27840070

Literature References

PubMed DOI Target Context # Activities
27840070 10.1016/j.chembiol.2016.10.008 Unchecked 3
28844493 10.1016/j.bmcl.2017.07.079 Tyrosine-protein kinase JAK3 1
28844493 10.1016/j.bmcl.2017.07.079 Tyrosine-protein kinase Blk 1
28844493 10.1016/j.bmcl.2017.07.079 Receptor tyrosine-protein kinase erbB-4 1
28844493 10.1016/j.bmcl.2017.07.079 Tyrosine-protein kinase ITK/TSK 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK3 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase Blk 1
27840070 10.1016/j.chembiol.2016.10.008 Cytoplasmic tyrosine-protein kinase BMX 1
27840070 10.1016/j.chembiol.2016.10.008 Epidermal growth factor receptor 1
27840070 10.1016/j.chembiol.2016.10.008 Receptor tyrosine-protein kinase erbB-2 1
27840070 10.1016/j.chembiol.2016.10.008 Receptor tyrosine-protein kinase erbB-4 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase ITK/TSK 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase Tec 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase TXK 1

Data from ChEMBL 36 via Core Engine