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Compound Detail

CHEMBL5568827

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568827
Phase Preclinical
Structure Type MOL
InChI Key WIQBEPAALNQBFG-VQTJNVASSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
2.39
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O3
MW 501.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.51 7.8567 3.1 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.29 8.29 5.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.05 7.6733 8.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 3.1 nM 8.51 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 1 IC50 = 5.1 nM 8.29 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 8.9 nM 8.05 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 16.2 nM 7.79 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 20.0 nM 7.7 Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 53.6 nM 7.27 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 53.4 nM 7.27 Inhibition of FGFR3 K650M 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