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Compound Detail

CHEMBL5556135

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C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556135
Phase Preclinical
Structure Type MOL
InChI Key CMOLZUKSMQFAMH-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

619.7
MW (Da)
5.94
ALogP
8
HBA
3
HBD
138.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33N7O5
MW 619.68
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.92 7.92 12.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.44 6.7367 36.0 3
MDA-MB-453
CHEMBL614334
 IC50 6.11 6.11 770.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.01 6.01 980.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2718.0 1
Huh-7
CHEMBL614039
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 12.0 nM 7.92 Antiproliferative activity against mouse BaF3 cells expressing FGFR4 incubated f... 38432058
Fibroblast growth factor receptor 4 IC50 = 36.0 nM 7.44 Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins f... 38432058
Fibroblast growth factor receptor 4 IC50 = 107.0 nM 6.97 Inhibition of human FGFR4 C477A mutant using preincubated for 30 mins followed b... 38432058
MDA-MB-453 IC50 = 770.0 nM 6.11 Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... 38432058
Hep 3B2 IC50 = 980.0 nM 6.01 Antiproliferative activity against human Hep3B cells after 72 hrs by CCK8 assay 38432058
Fibroblast growth factor receptor 4 IC50 = 1596.0 nM 5.8 Inhibition of human FGFR4 C552A mutant using preincubated for 30 mins followed b... 38432058
Unchecked IC50 = 2718.0 nM 5.57 Inhibition of human FGFR4 C477A/C552A double mutant using preincubated for 30 mi... 38432058
Huh-7 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human Huh-7 cells after 72 hrs by CCK8 assay 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