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Compound Detail

CHEMBL3903973

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COc1cc(OC)c(F)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3903973
Phase Preclinical
Structure Type MOL
InChI Key JCQODDIJVHORMY-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.46
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.47
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 C22H21F2N5O3
MW 441.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.86 8.745 1.4 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.8 8.535 1.6 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.67 8.67 2.1 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.59 8.59 2.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.93 7.4 11.8 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 3 IC50 = 1.585 nM 8.8 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 2.138 nM 8.67 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.344 nM 8.63 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 2 IC50 = 2.57 nM 8.59 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 5.37 nM 8.27 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 11.75 nM 7.93 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 134.9 nM 6.87 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3162.28 nM 5.5 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine