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Compound Detail

CHEMBL3972276

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COCCNc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3972276
Phase Preclinical
Structure Type MOL
InChI Key SYRAVIOIIKVUFT-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.70
ALogP
8
HBA
3
HBD
140.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O4
MW 410.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 8.54
Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.54 8.54 2.9 2
Fibroblast growth factor receptor 4
CHEMBL3973
 Kd 8.4 8.4 4.0 1
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 8.12 8.005 7.5 2
Hep 3B2
CHEMBL4296437
 IC50 7.14 7.14 73.0 1
Huh-7
CHEMBL614039
 IC50 7.14 7.14 72.0 1
Unchecked
CHEMBL612545
 IC50 6.67 6.67 212.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 77.0 mL.min-1.kg-1 Mus musculus
F 22.0 % Mus musculus
Fu 0.12 - Mus musculus
T1/2 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 2.9 nM 8.54 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 2.9 nM 8.54 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 Kd = 4.0 nM 8.4 Displacement of reporter probe from human recombinant FGFR4 (391 to 802) express... 32930584
Fibroblast growth factor receptor 4 IC50 = 7.5 nM 8.12 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Fibroblast growth factor receptor 4 IC50 = 13.0 nM 7.89 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Huh-7 IC50 = 72.0 nM 7.14 Antiproliferative activity against human HuH7 cells assessed as reduction in cel... 32930584
Hep 3B2 IC50 = 73.0 nM 7.14 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 32930584
Unchecked IC50 = 212.0 nM 6.67 Antiproliferative activity against human JHH7 cells assessed as reduction in cel... 32930584

Literature References

PubMed DOI Target Context # Activities
32930584 10.1021/acs.jmedchem.0c01019 ADMET 16
32930584 10.1021/acs.jmedchem.0c01019 Unchecked 8
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 7
32930584 10.1021/acs.jmedchem.0c01019 Hep 3B2 3
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 1

Data from ChEMBL 36 via Core Engine