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Compound Detail

CHEMBL3954298

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CNC(=O)Cn1cc(-c2cnc3ccc(N(CCCO)c4cc(OC)cc(OC)c4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954298
Phase Preclinical
Structure Type MOL
InChI Key FRFIDSQIINSGEA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
2.78
ALogP
9
HBA
2
HBD
114.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O4
MW 476.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.01 8.05 1.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.67 7.615 2.1 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.53 8.53 3.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.27 8.27 5.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.08 6.32 83.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.9772 nM 9.01 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.138 nM 8.67 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.951 nM 8.53 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 5.37 nM 8.27 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 81.28 nM 7.09 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 83.18 nM 7.08 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 275.42 nM 6.56 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2754.23 nM 5.56 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine