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Compound Detail

CHEMBL3935597

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C#CCN(c1ccc2ncc(-c3cnn(C)c3)nc2c1)c1c(F)c(OC)cc(OC)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3935597
Phase Preclinical
Structure Type MOL
InChI Key MXMLJQCILGAGCP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
4.10
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19F2N5O2
MW 435.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.1 8.38 0.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.03 8.425 0.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.79 8.79 1.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.45 8.45 3.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.65 6.925 22.4 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.19 5.19 6456.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.7943 nM 9.1 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 0.9333 nM 9.03 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.622 nM 8.79 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.548 nM 8.45 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 15.14 nM 7.82 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 21.88 nM 7.66 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 22.39 nM 7.65 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 630.96 nM 6.2 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6456.54 nM 5.19 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine