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Compound Detail

CHEMBL3940572

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CC1(O)CCN(c2cc(NC(=O)N3CCCc4ccc(C=O)nc43)ncc2C#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3940572
Phase Preclinical
Structure Type MOL
InChI Key RDOLOIPFRWACGW-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.50
ALogP
7
HBA
2
HBD
122.5
PSA (Ų)
0.73
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 C22H24N6O3
MW 420.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.92 8.595 1.2 4
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 7.75 7.685 18.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 1.2 nM 8.92 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 1.2 nM 8.92 Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKK... 29541363
Fibroblast growth factor receptor 4 IC50 = 1.2 nM 8.92 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 FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Fibroblast growth factor receptor 4 IC50 = 24.0 nM 7.62 Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin)... 29541363
Fibroblast growth factor receptor 4 IC50 = 24.0 nM 7.62 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584

Literature References

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

Data from ChEMBL 36 via Core Engine