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Compound Detail

CHEMBL3968009

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COc1cc(OC)cc(N(Cc2nnc(N)o2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3968009
Phase Preclinical
Structure Type MOL
InChI Key OXFRISWNUYFISN-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.35
ALogP
11
HBA
1
HBD
130.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N8O3
MW 458.48
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 9 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.06 8.175 0.9 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.86 7.855 1.4 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.51 8.51 3.1 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.42 8.42 3.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.24 6.475 57.5 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.32 5.32 4786.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.871 nM 9.06 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.38 nM 8.86 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.09 nM 8.51 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.802 nM 8.42 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 51.29 nM 7.29 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 57.54 nM 7.24 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 141.25 nM 6.85 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1949.84 nM 5.71 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4786.3 nM 5.32 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine