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Compound Detail

CHEMBL391358

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C#CC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391358
Phase Preclinical
Structure Type MOL
InChI Key WWVWPXWRUWQTCN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.33
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6
MW 342.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1
Monocyte
CHEMBL614076
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 270.0 nM 6.57 Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA 17664070
Monocyte IC50 = 2000.0 nM 5.7 Inhibition of LPS-induced TNFalpha production in human monocytes 17664070

Literature References

PubMed DOI Target Context # Activities
17664070 10.1016/j.bmc.2007.06.054 Unchecked 1
17664070 10.1016/j.bmc.2007.06.054 Blood 1
17664070 10.1016/j.bmc.2007.06.054 Monocyte 1

Data from ChEMBL 36 via Core Engine