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Compound Detail

CHEMBL3939764

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

Basic Information

ChEMBL ID CHEMBL3939764
Phase Preclinical
Structure Type MOL
InChI Key DDNOUEXAVDQPMR-SFHVURJKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
2.54
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O4
MW 435.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.96 8.105 1.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.64 7.825 2.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.56 8.56 2.8 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.24 8.24 5.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.79 6.035 162.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.096 nM 8.96 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.291 nM 8.64 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.754 nM 8.56 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 5.754 nM 8.24 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 56.23 nM 7.25 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 97.72 nM 7.01 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 162.18 nM 6.79 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 5248.07 nM 5.28 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine