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Compound Detail

CHEMBL3908044

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COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908044
Phase Preclinical
Structure Type MOL
InChI Key LTZMJBMNBAPUKS-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.17
ALogP
7
HBA
1
HBD
117.4
PSA (Ų)
0.60
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 C19H19N5O4
MW 381.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.89 8.662 1.3 5
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 7.75 7.72 18.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 1.3 nM 8.89 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 1.3 nM 8.89 Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKK... 29541363
Fibroblast growth factor receptor 4 IC50 = 1.3 nM 8.89 Inhibition of FGFR4 (unknown origin) 30565923
Fibroblast growth factor receptor 4 IC50 = 1.3 nM 8.89 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 IC50 = 18.0 nM 7.75 Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin)... 29541363
Fibroblast growth factor receptor 4 IC50 = 18.0 nM 7.75 Inhibition of FGFR4 in mouse BAF3 cells 30565923
Fibroblast growth factor receptor 4 IC50 = 18.0 nM 7.75 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Fibroblast growth factor receptor 4 IC50 = 22.0 nM 7.66 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584

Literature References

PubMed DOI Target Context # Activities
32930584 10.1021/acs.jmedchem.0c01019 ADMET 5
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 3
29541363 10.1021/acsmedchemlett.7b00485 Fibroblast growth factor receptor 4 2
30565923 10.1021/acs.jmedchem.8b01153 Fibroblast growth factor receptor 4 2
32930584 10.1021/acs.jmedchem.0c01019 Unchecked 1
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 1

Data from ChEMBL 36 via Core Engine