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Compound Detail

CHEMBL3950262

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C=CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950262
Phase Preclinical
Structure Type MOL
InChI Key KSSPOJIRAMTGMO-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.37
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.2 7.13 6.3 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.12 7.13 7.6 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.86 7.86 13.8 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.02 7.02 95.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.63 6.09 234.4 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.35 5.35 4466.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 6.31 nM 8.2 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 7.586 nM 8.12 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 13.8 nM 7.86 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 95.5 nM 7.02 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 234.42 nM 6.63 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 724.44 nM 6.14 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 870.96 nM 6.06 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2818.38 nM 5.55 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4466.84 nM 5.35 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine