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Compound Detail

CHEMBL4284069

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C=CC(=O)Nc1ccccc1C(=O)Nc1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284069
Phase Preclinical
Structure Type MOL
InChI Key VJRPDSCCZRPRJC-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.59
ALogP
5
HBA
3
HBD
105.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O4
MW 420.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 14 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 9.1 8.306 0.8 5
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.77 8.77 1.7 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.6 8.375 2.5 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.35 8.35 4.5 1
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 8.31 8.195 4.9 2
Hep 3B2
CHEMBL4296437
 IC50 8.17 8.17 6.8 1
Huh-7
CHEMBL614039
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 0.8 nM 9.1 Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to... 30108871
Fibroblast growth factor receptor 4 IC50 = 1.5 nM 8.82 Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 4 IC50 = 1.5 nM 8.82 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 3 IC50 = 1.7 nM 8.77 Inhibition of phosphorylated FGFR3 (411 to 806 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 2 IC50 = 2.2 nM 8.66 Inhibition of phosphorylated FGFR2 (406 to 821 residues) (unknown origin) using ... 30108871
Unchecked IC50 = 2.5 nM 8.6 Antiproliferative activity against human Rh41 cells assessed as reduction in cel... 32930584
Fibroblast growth factor receptor 4 IC50 = 3.6 nM 8.44 Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C552A mutant (G442... 30108871
Fibroblast growth factor receptor 1 IC50 = 4.5 nM 8.35 Inhibition of phosphorylated FGFR1 (407 to 822 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 4 IC50 = 4.9 nM 8.31 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Hep 3B2 IC50 = 6.8 nM 8.17 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 32930584
Unchecked IC50 = 7.1 nM 8.15 Antiproliferative activity against human JHH7 cells assessed as reduction in cel... 32930584
Fibroblast growth factor receptor 4 IC50 = 8.3 nM 8.08 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Huh-7 IC50 = 26.0 nM 7.58 Antiproliferative activity against human HuH7 cells assessed as reduction in cel... 32930584
Fibroblast growth factor receptor 4 IC50 = 443.0 nM 6.35 Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442... 30108871

Literature References

PubMed DOI Target Context # Activities
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 4 9
32930584 10.1021/acs.jmedchem.0c01019 ADMET 5
32930584 10.1021/acs.jmedchem.0c01019 Unchecked 4
30108871 10.1039/C7MD00213K Unchecked 3
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 3
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 Huh-7 1
32930584 10.1021/acs.jmedchem.0c01019 Hep 3B2 1

Data from ChEMBL 36 via Core Engine