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Compound Detail

CHEMBL5560176

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C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1cc(OC)cc(OC)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5560176
Phase Preclinical
Structure Type MOL
InChI Key ROJGUOQTMJJWMJ-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

626.7
MW (Da)
4.03
ALogP
9
HBA
2
HBD
132.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H38N8O5
MW 626.72
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -1.06

Activity Summary

IC50 14 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.42 6.2625 38.0 4
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.32 6.75 48.0 3
Huh-7
CHEMBL614039
 IC50 6.14 6.14 730.0 1
MDA-MB-453
CHEMBL614334
 IC50 6.14 6.14 730.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.05 6.05 900.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.01 6.01 977.0 1
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1528.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 5.62 5.62 2408.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.59 5.59 2579.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 38.0 nM 7.42 Antiproliferative activity against mouse BaF3 cells expressing FGFR4 incubated f... 38432058
Fibroblast growth factor receptor 4 IC50 = 48.0 nM 7.32 Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins f... 38432058
Fibroblast growth factor receptor 4 IC50 = 193.0 nM 6.71 Inhibition of human FGFR4 C477A mutant using preincubated for 30 mins followed b... 38432058
Fibroblast growth factor receptor 4 IC50 = 602.0 nM 6.22 Inhibition of human FGFR4 C552A mutant using preincubated for 30 mins followed b... 38432058
Huh-7 IC50 = 730.0 nM 6.14 Antiproliferative activity against human Huh-7 cells after 72 hrs by CCK8 assay 38432058
MDA-MB-453 IC50 = 730.0 nM 6.14 Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... 38432058
BaF3 IC50 = 777.0 nM 6.11 Antiproliferative activity against mouse BaF3 cells expressing FGFR3 incubated f... 38432058
Hep 3B2 IC50 = 900.0 nM 6.05 Antiproliferative activity against human Hep3B cells after 72 hrs by CCK8 assay 38432058
Fibroblast growth factor receptor 3 IC50 = 977.0 nM 6.01 Inhibition of human FGFR3 (450 to 758 residues) using preincubated for 30 mins f... 38432058
Unchecked IC50 = 1528.0 nM 5.82 Inhibition of human FGFR4 C477A/C552A double mutant using preincubated for 30 mi... 38432058
BaF3 IC50 = 1562.0 nM 5.81 Antiproliferative activity against mouse BaF3 cells expressing FGFR1 incubated f... 38432058
BaF3 IC50 = 1971.0 nM 5.71 Antiproliferative activity against mouse BaF3 cells expressing FGFR2 incubated f... 38432058
Fibroblast growth factor receptor 2 IC50 = 2408.0 nM 5.62 Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins f... 38432058
Fibroblast growth factor receptor 1 IC50 = 2579.0 nM 5.59 Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins f... 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

Data from ChEMBL 36 via Core Engine