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Compound Detail

CHEMBL1230610

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C[C@@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230610
Phase Preclinical
Structure Type MOL
InChI Key DVEYHFXOGUYFBU-JTQLQIEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
2.24
ALogP
8
HBA
1
HBD
103.2
PSA (Ų)
0.65
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 C18H18F2N4O4S
MW 424.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 50.0 nM 7.3 Inhibition of human recombinant p38alpha assessed as incorporation of 33P from g... 21375264

Literature References

PubMed DOI Target Context # Activities
21375264 10.1021/jm101423y Mitogen-activated protein kinase 14 1
21375264 10.1021/jm101423y Blood 1

Data from ChEMBL 36 via Core Engine