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Compound Detail

CHEMBL172689

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CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3cccc(C(F)(F)F)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172689
Phase Preclinical
Structure Type MOL
InChI Key KSPOJZNAWMACAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.92
ALogP
4
HBA
1
HBD
55.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F3N4O
MW 400.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 60.0 nM 7.22 Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha. 15012994

Literature References

PubMed DOI Target Context # Activities
15012994 10.1016/j.bmcl.2003.12.023 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine