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Compound Detail

CHEMBL3942594

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COCC(O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942594
Phase Preclinical
Structure Type MOL
InChI Key IVVNCQGZOKJKEC-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.19
ALogP
9
HBA
1
HBD
94.8
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 C24H27N5O4
MW 449.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.20

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 8.015 1.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.43 7.59 3.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.36 8.36 4.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.98 7.98 10.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.87 6.065 134.9 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 = 3.715 nM 8.43 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 4.365 nM 8.36 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 10.47 nM 7.98 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 85.11 nM 7.07 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 134.9 nM 6.87 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 177.83 nM 6.75 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5495.41 nM 5.26 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine