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Compound Detail

CHEMBL242651

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O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242651
Phase Preclinical
Structure Type MOL
InChI Key KTYIKRURGMWVDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
4.68
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.60
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 C18H13F3N4O2
MW 374.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.41 6.41 391.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 391.0 nM 6.41 Inhibition at human JNK1 at 1uM 17107797

Literature References

PubMed DOI Target Context # Activities
17107797 10.1016/j.bmcl.2006.10.093 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine