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Compound Detail

CHEMBL3916036

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N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1O[C@H]1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3916036
Phase Preclinical
Structure Type MOL
InChI Key JDSIDNMVOWOKBD-INIZCTEOSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
1.81
ALogP
8
HBA
2
HBD
137.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O5
MW 423.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.39 8.39 4.1 2
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 7.85 7.645 14.0 2
Huh-7
CHEMBL614039
 IC50 6.59 6.59 255.0 1
Unchecked
CHEMBL612545
 IC50 6.38 6.38 418.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.32 6.32 483.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 4.1 nM 8.39 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 4.1 nM 8.39 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 IC50 = 14.0 nM 7.85 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Fibroblast growth factor receptor 4 IC50 = 36.0 nM 7.44 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Huh-7 IC50 = 255.0 nM 6.59 Antiproliferative activity against human HuH7 cells assessed as reduction in cel... 32930584
Unchecked IC50 = 418.0 nM 6.38 Antiproliferative activity against human JHH7 cells assessed as reduction in cel... 32930584
Hep 3B2 IC50 = 483.0 nM 6.32 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 32930584

Literature References

PubMed DOI Target Context # Activities
32930584 10.1021/acs.jmedchem.0c01019 ADMET 7
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 5
32930584 10.1021/acs.jmedchem.0c01019 Unchecked 3
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