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Compound Detail

CHEMBL197538

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N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197538
Phase Preclinical
Structure Type MOL
InChI Key IXQLEZDNYJWUTR-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.78
ALogP
7
HBA
2
HBD
86.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClFN6O
MW 426.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.10

Activity Summary

IC50 11 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 5.92 5.92 1200.0 3
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1
MAP kinase p38
CHEMBL2094115
 IC50 5.35 4.92 4500.0 3
Blood
CHEMBL613416
 IC50 5.17 5.17 6800.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 4.82 4.82 15000.0 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 4.52 4.52 30000.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 1200.0 nM 5.92 Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphor... 16165349
Mitogen-activated protein kinase kinase kinase 8 IC50 = 1200.0 nM 5.92 Inhibition of Tpl2 kinase by ELISA 16973359
Mitogen-activated protein kinase kinase kinase 8 IC50 = 1200.0 nM 5.92 Inhibition of Tpl2 kinase by ELISA 19464884
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA 17664070
MAP kinase p38 IC50 = 4500.0 nM 5.35 Inhibition of LPS-induced TNFalpha production in primary human monocytes 16165349
MAP kinase p38 IC50 = 6800.0 nM 5.17 Inhibition of LPS-induced TNFalpha production in human whole blood 16165349
Blood IC50 = 6800.0 nM 5.17 Inhibition of LPS-induced TNFalpha production in human whole blood 19464884
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 15000.0 nM 4.82 Inhibitory activity against MEK 16165349
Protein kinase C (PKC) IC50 = 30000.0 nM 4.52 Inhibitory activity against PKC 16165349
Proto-oncogene tyrosine-protein kinase Src IC50 = 40000.0 nM 4.4 Inhibitory activity against Src 16165349
MAP kinase p38 IC50 = 58000.0 nM 4.24 Inhibitory activity against p38 16165349

Literature References

PubMed DOI Target Context # Activities
16165349 10.1016/j.bmcl.2005.08.029 MAP kinase p38 3
16165349 10.1016/j.bmcl.2005.08.029 Mitogen-activated protein kinase kinase kinase 8 1
16165349 10.1016/j.bmcl.2005.08.029 Dual specificity mitogen-activated protein kinase kinase 1 1
16165349 10.1016/j.bmcl.2005.08.029 Proto-oncogene tyrosine-protein kinase Src 1
16165349 10.1016/j.bmcl.2005.08.029 MAP kinase-activated protein kinase 2 1
16165349 10.1016/j.bmcl.2005.08.029 Protein kinase C (PKC) 1
16165349 10.1016/j.bmcl.2005.08.029 Epidermal growth factor receptor 1
16165349 10.1016/j.bmcl.2005.08.029 No relevant target 1
16165349 10.1016/j.bmcl.2005.08.029 ADMET 1
16165349 10.1016/j.bmcl.2005.08.029 Molecular identity unknown 1
16973359 10.1016/j.bmcl.2006.08.102 Mitogen-activated protein kinase kinase kinase 8 1
17664070 10.1016/j.bmc.2007.06.054 Unchecked 1
19464884 10.1016/j.bmcl.2009.05.009 Mitogen-activated protein kinase kinase kinase 8 1
19464884 10.1016/j.bmcl.2009.05.009 Blood 1

Data from ChEMBL 36 via Core Engine