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Compound Detail

CHEMBL3973674

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COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973674
Phase Preclinical
Structure Type MOL
InChI Key LGFNXKJQQVMYQI-UHFFFAOYSA-N
7
Targets
15
Activities
2
Assay Types
30
PK Parameters
13
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
1.44
ALogP
9
HBA
1
HBD
141.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N7O5
MW 507.55
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.20

Activity Summary

IC50 14 meas. best 9.05
Kd 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 9.05 8.8233 0.9 3
Unchecked
CHEMBL612545
 IC50 9.05 8.256 0.9 5
Fibroblast growth factor receptor 4
CHEMBL3973
 Kd 8.54 8.54 2.9 1
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 8.37 8.145 4.3 2
Hep 3B2
CHEMBL4296437
 IC50 8.05 8.05 9.0 1
Huh-7
CHEMBL614039
 IC50 7.92 7.92 12.0 1
Aurora kinase A
CHEMBL4722
 IC50 5.25 5.25 5600.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 5.03 5.03 9400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3654.36 ng.hr.mL-1 Mus musculus
AUC 2639.26 ng.hr.mL-1 Mus musculus
AUC 1827.18 ng.hr.mL-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 29.0 mL.min-1.g-1 Homo sapiens
CL 2.5 mL.min-1.g-1 Mus musculus
CL 11.0 mL.min-1.g-1 Rattus norvegicus
CL 6.5 mL.min-1.g-1 Canis lupus familiaris
CL 5.7 mL.min-1.g-1 Homo sapiens
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 8.0 mL.min-1.kg-1 Canis lupus familiaris
CL 34.0 mL.min-1.g-1 Canis lupus familiaris
CL 18.0 mL.min-1.g-1 Rattus norvegicus
CL 18.0 mL.min-1.g-1 Mus musculus
Cmax 180.0 nM Mus musculus
Cmax 1260.0 nM Mus musculus
Cmax 770.0 nM Mus musculus
F 69.0 % Canis lupus familiaris
F 20.0 % Rattus norvegicus
F 20.0 % Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus
T1/2 0.8667 hr Canis lupus familiaris
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 2.0 hr Homo sapiens
T1/2 4.4 hr Rattus norvegicus
T1/2 6.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.9 nM 9.05 Inhibition of recombinant non-phosphorylated FGFR4 N535K mutant kinase domain (4... 32930584
Fibroblast growth factor receptor 4 IC50 = 0.9 nM 9.05 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 IC50 = 1.9 nM 8.72 Inhibition of FGFR4 kinase domain (388 to 802) (unknown origin) using 5-Fluo-Ahx... 32930584
Fibroblast growth factor receptor 4 IC50 = 2.0 nM 8.7 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Unchecked IC50 = 2.1 nM 8.68 In vivo inhibition of FGFR4 in mouse xenografted with human RH30 cells assessed ... 32930584
Unchecked IC50 = 2.9 nM 8.54 In vivo inhibition of FGFR4 in mouse xenografted with human Hep3B cells assessed... 32930584
Fibroblast growth factor receptor 4 Kd = 2.9 nM 8.54 Displacement of reporter probe from human recombinant FGFR4 (391 to 802) express... 32930584
Fibroblast growth factor receptor 4 IC50 = 4.3 nM 8.37 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584
Hep 3B2 IC50 = 9.0 nM 8.05 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 32930584
Unchecked IC50 = 9.0 nM 8.05 Antiproliferative activity against human JHH7 cells assessed as reduction in cel... 32930584
Huh-7 IC50 = 12.0 nM 7.92 Antiproliferative activity against human HuH7 cells assessed as reduction in cel... 32930584
Fibroblast growth factor receptor 4 IC50 = 12.0 nM 7.92 Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability ... 32930584
Unchecked IC50 = 110.0 nM 6.96 Inhibition of recombinant non-phosphorylated FGFR4 V550E mutant kinase domain (4... 32930584
Aurora kinase A IC50 = 5600.0 nM 5.25 Inhibition of Aurora A (unknown origin) by biochemical assay 32930584
MAP kinase-activated protein kinase 2 IC50 = 9400.0 nM 5.03 Inhibition of MAPKAPK2 (unknown origin) by biochemical assay 32930584

Literature References

PubMed DOI Target Context # Activities
32930584 10.1021/acs.jmedchem.0c01019 ADMET 49
32930584 10.1021/acs.jmedchem.0c01019 Unchecked 10
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 10
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 5
32930584 10.1021/acs.jmedchem.0c01019 Hep 3B2 3
32930584 10.1021/acs.jmedchem.0c01019 No relevant target 2
32930584 10.1021/acs.jmedchem.0c01019 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32930584 10.1021/acs.jmedchem.0c01019 HepG2 1
32930584 10.1021/acs.jmedchem.0c01019 MAP kinase-activated protein kinase 2 1
32930584 10.1021/acs.jmedchem.0c01019 Aurora kinase A 1
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 3 1
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 2 1
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine