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Compound Detail

CHEMBL3924872

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COc1cc(OCCO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3924872
Phase Preclinical
Structure Type MOL
InChI Key RFJKJMVXZQNREI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.96
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O3
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.52 7.27 3.0 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.94 7.94 11.5 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.88 6.925 13.2 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.32 7.32 47.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.82 6.2 151.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 3.02 nM 8.52 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 11.48 nM 7.94 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 13.18 nM 7.88 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 37.15 nM 7.43 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 4 IC50 = 47.86 nM 7.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 151.36 nM 6.82 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 169.82 nM 6.77 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 1 IC50 = 1071.52 nM 5.97 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 1380.38 nM 5.86 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 9772.37 nM 5.01 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine