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Compound Detail

CHEMBL5594856

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594856
Phase Preclinical
Structure Type MOL
InChI Key AJQGJOSWZUAVFV-DLBZAZTESA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
1.28
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O3
MW 461.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.47 7.9633 3.4 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.37 8.37 4.3 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.31 7.6633 4.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 3.4 nM 8.47 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 1 IC50 = 4.3 nM 8.37 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 4.9 nM 8.31 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 9.8 nM 8.01 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 12.0 nM 7.92 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 31.9 nM 7.5 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 215.4 nM 6.67 Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212

Literature References

PubMed DOI Target Context # Activities
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 2 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 3 3
38267212 10.1021/acs.jmedchem.3c01819 Fibroblast growth factor receptor 1 1

Data from ChEMBL 36 via Core Engine