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Compound Detail

CHEMBL5565446

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C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565446
Phase Preclinical
Structure Type MOL
InChI Key WPSQITLDKMIIOJ-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

605.7
MW (Da)
5.63
ALogP
8
HBA
3
HBD
138.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H31N7O5
MW 605.66
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.02

Activity Summary

IC50 15 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.25 6.435 56.0 4
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.2 6.5033 63.0 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.62 6.62 239.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.33 6.33 466.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.02 6.02 951.0 1
MDA-MB-453
CHEMBL614334
 IC50 5.92 5.92 1190.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.81 5.81 1540.0 1
Huh-7
CHEMBL614039
 IC50 5.72 5.72 1890.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 1993.0 1
HCC1937
CHEMBL1075458
 IC50 5.5 5.5 3190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 56.0 nM 7.25 Antiproliferative activity against mouse BaF3 cells expressing FGFR4 incubated f... 38432058
Fibroblast growth factor receptor 4 IC50 = 63.0 nM 7.2 Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins f... 38432058
Fibroblast growth factor receptor 2 IC50 = 239.0 nM 6.62 Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins f... 38432058
Fibroblast growth factor receptor 4 IC50 = 307.0 nM 6.51 Inhibition of human FGFR4 C477A mutant using preincubated for 30 mins followed b... 38432058
Fibroblast growth factor receptor 3 IC50 = 466.0 nM 6.33 Inhibition of human FGFR3 (450 to 758 residues) using preincubated for 30 mins f... 38432058
BaF3 IC50 = 535.0 nM 6.27 Antiproliferative activity against mouse BaF3 cells expressing FGFR3 incubated f... 38432058
BaF3 IC50 = 606.0 nM 6.22 Antiproliferative activity against mouse BaF3 cells expressing FGFR2 incubated f... 38432058
Fibroblast growth factor receptor 1 IC50 = 951.0 nM 6.02 Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins f... 38432058
BaF3 IC50 = 995.0 nM 6.0 Antiproliferative activity against mouse BaF3 cells expressing FGFR1 incubated f... 38432058
MDA-MB-453 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... 38432058
Hep 3B2 IC50 = 1540.0 nM 5.81 Antiproliferative activity against human Hep3B cells after 72 hrs by CCK8 assay 38432058
Fibroblast growth factor receptor 4 IC50 = 1588.0 nM 5.8 Inhibition of human FGFR4 C552A mutant using preincubated for 30 mins followed b... 38432058
Huh-7 IC50 = 1890.0 nM 5.72 Antiproliferative activity against human Huh-7 cells after 72 hrs by CCK8 assay 38432058
Unchecked IC50 = 1993.0 nM 5.7 Inhibition of human FGFR4 C477A/C552A double mutant using preincubated for 30 mi... 38432058
HCC1937 IC50 = 3190.0 nM 5.5 Antiproliferative activity against human HCC1937 cells after 72 hrs by CCK8 assa... 38432058

Literature References

PubMed DOI Target Context # Activities
38432058 10.1016/j.ejmech.2024.116281 BaF3 5
38432058 10.1016/j.ejmech.2024.116281 Unchecked 4
38432058 10.1016/j.ejmech.2024.116281 Fibroblast growth factor receptor 4 3
38432058 10.1016/j.ejmech.2024.116281 Fibroblast growth factor receptor 1 1
38432058 10.1016/j.ejmech.2024.116281 Fibroblast growth factor receptor 2 1
38432058 10.1016/j.ejmech.2024.116281 Fibroblast growth factor receptor 3 1
38432058 10.1016/j.ejmech.2024.116281 Hep 3B2 1
38432058 10.1016/j.ejmech.2024.116281 Huh-7 1
38432058 10.1016/j.ejmech.2024.116281 HCC1937 1
38432058 10.1016/j.ejmech.2024.116281 MDA-MB-453 1
38432058 10.1016/j.ejmech.2024.116281 NCI-H1299 1

Data from ChEMBL 36 via Core Engine