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Compound Detail

CHEMBL3898881

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

Basic Information

ChEMBL ID CHEMBL3898881
Phase Preclinical
Structure Type MOL
InChI Key MLUFVERLBQGOEV-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.57
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 9 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.97 8.035 1.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.71 7.975 1.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.49 8.49 3.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.25 8.25 5.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.39 6.65 40.7 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.22 5.22 6025.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.072 nM 8.97 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.95 nM 8.71 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.236 nM 8.49 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 5.623 nM 8.25 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 40.74 nM 7.39 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 57.54 nM 7.24 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 79.43 nM 7.1 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1230.27 nM 5.91 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6025.6 nM 5.22 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine