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Compound Detail

CHEMBL3935838

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COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCO)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3935838
Phase Preclinical
Structure Type MOL
InChI Key KGJGNTKVAMGHGP-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
2.71
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O4
MW 449.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.48 7.44 3.3 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.19 7.42 6.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.75 7.75 17.8 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.72 7.72 19.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.78 6.09 166.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.31 5.31 4897.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 3.311 nM 8.48 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 6.457 nM 8.19 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 17.78 nM 7.75 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 19.05 nM 7.72 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 165.96 nM 6.78 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 223.87 nM 6.65 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 398.11 nM 6.4 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3981.07 nM 5.4 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4897.79 nM 5.31 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine