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Compound Detail

CHEMBL3942763

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COc1cc(OC)cc(N(CCCN2CCC[C@@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3942763
Phase Preclinical
Structure Type MOL
InChI Key LKMLECIRYJPQOC-JOCHJYFZSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N6O3
MW 502.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.19

Activity Summary

IC50 11 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 9.41 8.71 0.4 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 9.05 8.405 0.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.69 8.69 2.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.33 8.33 4.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.47 6.89 33.9 3
NON-PROTEIN TARGET
CHEMBL3879801
IC50 5.46 5.46 3467.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.389 nM 9.41 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 1 IC50 = 0.8913 nM 9.05 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.698 nM 8.77 Inhibition of human FGFR3 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 = 4.677 nM 8.33 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 11.22 nM 7.95 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 17.38 nM 7.76 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 33.88 nM 7.47 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Vascular endothelial growth factor receptor 2 IC50 = 37.15 nM 7.43 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1698.24 nM 5.77 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
NON-PROTEIN TARGET IC50 = 3467.37 nM 5.46 Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af... -

Data from ChEMBL 36 via Core Engine