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Compound Detail

CHEMBL3905276

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COc1cc(OC)cc(N(C[C@@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905276
Phase Preclinical
Structure Type MOL
InChI Key JXGGHGLZZYBWNG-XMMPIXPASA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
5.15
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N5O3
MW 501.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.66 8.18 2.2 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.46 8.21 3.5 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.32 8.32 4.8 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.23 8.23 5.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.05 6.21 89.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 2.188 nM 8.66 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 3.467 nM 8.46 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.786 nM 8.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 5.888 nM 8.23 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 10.96 nM 7.96 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 19.95 nM 7.7 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 89.13 nM 7.05 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 4265.8 nM 5.37 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine