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Compound Detail

CHEMBL4294665

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O=[N+]([O-])c1ccc(Cl)nc1Nc1ncc(C(F)(F)F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294665
Phase Preclinical
Structure Type MOL
InChI Key WDFYMZRGTWFEER-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

353.1
MW (Da)
4.45
ALogP
5
HBA
1
HBD
81.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H5Cl2F3N4O2
MW 353.09
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.95

Activity Summary

IC50 8 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.68 7.448 21.0 5
Huh-7
CHEMBL614039
 IC50 6.87 6.87 135.0 1
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 6.86 6.59 139.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 21.0 nM 7.68 Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442... 30108871
Fibroblast growth factor receptor 4 IC50 = 32.0 nM 7.5 Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to... 30108871
Fibroblast growth factor receptor 4 IC50 = 32.0 nM 7.5 Inhibition of recombinant FGFR4 (unknown origin) 38604131
Fibroblast growth factor receptor 4 IC50 = 53.0 nM 7.28 Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 4 IC50 = 53.0 nM 7.28 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Huh-7 IC50 = 135.0 nM 6.87 Antiproliferative activity against human HuH7 cells assessed as reduction in cel... 32930584
Fibroblast growth factor receptor 4 IC50 = 139.0 nM 6.86 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Fibroblast growth factor receptor 4 IC50 = 482.0 nM 6.32 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584

Literature References

PubMed DOI Target Context # Activities
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 4 10
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 4
38604131 10.1021/acs.jmedchem.3c02483 Fibroblast growth factor receptor 4 2
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 3 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 2 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 1 1
32930584 10.1021/acs.jmedchem.0c01019 ADMET 1
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 1

Data from ChEMBL 36 via Core Engine