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Compound Detail

CHEMBL238273

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

Basic Information

ChEMBL ID CHEMBL238273
Phase Preclinical
Structure Type MOL
InChI Key DOJQARQXHOCGLK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.11
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.70
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 C20H22N6
MW 346.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.43

Activity Summary

IC50 3 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
Monocyte
CHEMBL614076
 IC50 6.1 6.1 800.0 1
Blood
CHEMBL613416
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 360.0 nM 6.44 Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA 17664070
Monocyte IC50 = 800.0 nM 6.1 Inhibition of LPS-induced TNFalpha production in human monocytes 17664070
Blood IC50 = 4500.0 nM 5.35 Inhibition of LPS-induced TNFalpha production in human blood 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 Monocyte 1
17664070 10.1016/j.bmc.2007.06.054 Blood 1
17664070 10.1016/j.bmc.2007.06.054 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine