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Compound Detail

CHEMBL3937972

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COc1cc(OC)cc(N(CCC(=O)NCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937972
Phase Preclinical
Structure Type MOL
InChI Key ZAGOLYGHOPAHBL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
4.25
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N6O3
MW 514.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.59

Activity Summary

IC50 8 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.31 8.415 0.5 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.01 8.175 1.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.69 8.69 2.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.43 8.43 3.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.27 6.455 53.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.4898 nM 9.31 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 0.9772 nM 9.01 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.042 nM 8.69 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.715 nM 8.43 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 30.2 nM 7.52 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 45.71 nM 7.34 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 53.7 nM 7.27 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 2290.87 nM 5.64 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine