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Compound Detail

CHEMBL5572986

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C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572986
Phase Preclinical
Structure Type MOL
InChI Key RDDXIDPAWAFIMB-ZWKOTPCHSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
2.40
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30FN7O3
MW 519.58
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.58

Activity Summary

IC50 7 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.39 7.7433 4.1 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.22 8.22 6.0 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.19 7.8667 6.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 4.1 nM 8.39 Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 1 IC50 = 6.0 nM 8.22 Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 6.4 nM 8.19 Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 3 IC50 = 12.5 nM 7.9 Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 pep... 38267212
Fibroblast growth factor receptor 2 IC50 = 17.9 nM 7.75 Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 2 IC50 = 21.9 nM 7.66 Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 ... 38267212
Fibroblast growth factor receptor 3 IC50 = 113.7 nM 6.94 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