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Compound Detail

CHEMBL3908979

FGF401
🧪 Phase II
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🧪 Phase II
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908979
Name FGF401
Phase Phase II
Structure Type MOL
InChI Key BHKDKKZMPODMIQ-UHFFFAOYSA-N

Known Names

FGF-401 Fgf401 Roblitinib
7
Targets
34
Activities
1
Assay Types
7
PK Parameters
20
Publications
3
Known Names
2
Indications
1
Mechanisms

Molecular Properties

506.6
MW (Da)
1.48
ALogP
9
HBA
2
HBD
143.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe

Extended Properties

Molecular Formula C25H30N8O4
MW 506.57
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.31

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Fibroblast growth factor receptor 4 inhibitor INHIBITOR Fibroblast growth factor receptor 4 ✓ ✓

Indications

Carcinoma, Hepatocellular Neoplasms

Activity Summary

IC50 34 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.9 8.35 1.3 14
BaF3
CHEMBL614524
 IC50 8.77 8.2133 1.7 6
Unchecked
CHEMBL612545
 IC50 8.28 8.1067 5.2 3
Hep 3B2
CHEMBL4296437
 IC50 8.06 7.685 8.8 4
Huh-7
CHEMBL614039
 IC50 8.05 7.7825 8.9 4
MDA-MB-453
CHEMBL614334
 IC50 6.04 6.04 920.0 1
NCI-H1299
CHEMBL612255
 IC50 4.82 4.805 15300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 587.62 ng.hr.mL-1 Mus musculus
AUC 126.64 ng.hr.mL-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
Cmax 200.0 nM Mus musculus
F 21.0 % Mus musculus
T1/2 1.4 hr Mus musculus
Tmax 2.0 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 = 1.26 nM 8.9 Inhibition of recombinant His-tagged human FGFR4 expressed in baculovirus expres... 34670167
BaF3 IC50 = 1.7 nM 8.77 Antiproliferative activity against mouse BaF3 cells harboring FGFR4 V550L mutant... 38348819
Fibroblast growth factor receptor 4 IC50 = 1.9 nM 8.72 Biochemical Kinase Assay: Liquid handling and incubation steps were done on an I... -
Fibroblast growth factor receptor 4 IC50 = 1.9 nM 8.72 Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluid... 30987781
Fibroblast growth factor receptor 4 IC50 = 1.9 nM 8.72 Inhibition of human FGFR4 (447 to 753 residues) incubated for 30 mins in presenc... 34962782
Fibroblast growth factor receptor 4 IC50 = 2.6 nM 8.59 Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli ... 36278929
Fibroblast growth factor receptor 4 IC50 = 2.6 nM 8.59 Inhibition of FGFR4 V550L mutant (unknown origin) using Tyr04 peptide as substra... 38348819
Fibroblast growth factor receptor 4 IC50 = 2.9 nM 8.54 FGFR4 Enzymatic Experiments: The FGFR4 kinase inhibition of compounds was tested... -
BaF3 IC50 = 3.0 nM 8.52 Antiproliferative activity against mouse BaF3 cells transfected with human FGFR4... 36278929
BaF3 IC50 = 4.0 nM 8.4 Antiproliferative activity against mouse BaF3 cells harboring wild type FGFR4 as... 38348819
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550L... 36278929
Unchecked IC50 = 5.2 nM 8.28 Inhibition of FGFR4 V550M mutant (unknown origin) expressed in Escherichia coli ... 36278929
Fibroblast growth factor receptor 4 IC50 = 5.2 nM 8.28 Inhibition of FGFR4 V550M mutant (unknown origin) using Tyr04 peptide as substra... 38348819
Unchecked IC50 = 7.0 nM 8.15 Antiproliferative activity against human JHH7 cells assessed as inhibition of ce... 36278929
Hep 3B2 IC50 = 8.8 nM 8.06 Antiproliferative activity against human Hep3B cells with high FGFR4 expression ... 30987781
Fibroblast growth factor receptor 4 IC50 = 9.0 nM 8.05 Inhibition of FGFR4 V550L mutant (unknown origin) 36395392
Fibroblast growth factor receptor 4 IC50 = 8.9 nM 8.05 Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured aft... 35119278
Huh-7 IC50 = 8.9 nM 8.05 Cytotoxicity against human Huh-7 cells harboring FGF19/FGFR4 assessed as inhibit... 35119278
Fibroblast growth factor receptor 4 IC50 = 10.0 nM 8.0 Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplas... 33859803
Fibroblast growth factor receptor 4 IC50 = 10.0 nM 8.0 Inhibition of FGFR4 (unknown origin) expressed in HEK293 cells assessed as reduc... 32916044

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 Fibroblast 320
32916044 10.1021/acs.jmedchem.0c01177 ADMET 8
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 U2OS 5
38348819 10.1021/acs.jmedchem.3c01810 BaF3 4
38348819 10.1021/acs.jmedchem.3c01810 Fibroblast growth factor receptor 4 3
36278929 10.1021/acs.jmedchem.2c01319 BaF3 3
30987781 10.1016/j.bmc.2019.04.018 Hep 3B2 2
34670167 10.1016/j.bmc.2021.116457 Fibroblast growth factor receptor 4 2
36278929 10.1021/acs.jmedchem.2c01319 Fibroblast growth factor receptor 4 2
36278929 10.1021/acs.jmedchem.2c01319 Unchecked 2
33859803 10.1021/acsmedchemlett.1c00052 Fibroblast growth factor receptor 4 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30987781 10.1016/j.bmc.2019.04.018 Huh-7 2
33859803 10.1021/acsmedchemlett.1c00052 Fibroblast growth factor receptor 3 1
33859803 10.1021/acsmedchemlett.1c00052 Fibroblast growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine