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Compound Detail

CHEMBL419856

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CCOC(=O)c1cnc(N(Cc2ccccc2)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419856
Phase Preclinical
Structure Type MOL
InChI Key UCHODCTVESPVMA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
2.91
ALogP
7
HBA
0
HBD
92.7
PSA (Ų)
0.51
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 C20H17F3N4O4
MW 434.37
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 450.0 nM 6.35 Inhibition of AP-1 and NF-kB-mediated transcriptional activation in Jurkat cells 12182863

Literature References

PubMed DOI Target Context # Activities
12182863 10.1016/s0960-894x(02)00517-6 Jurkat 1

Data from ChEMBL 36 via Core Engine