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Compound Detail

CHEMBL3905048

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COc1cc(OC)cc(N(CCN2CCN(C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905048
Phase Preclinical
Structure Type MOL
InChI Key WZWCHRIODAFYKY-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.43
ALogP
9
HBA
0
HBD
71.8
PSA (Ų)
0.37
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 C27H33N7O2
MW 487.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.59 8.59 2.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.44 7.68 3.6 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.43 6.9933 3.7 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.62 7.62 24.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.46 6.9 34.7 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 1 IC50 = 3.631 nM 8.44 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 3.715 nM 8.43 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 23.99 nM 7.62 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 34.67 nM 7.46 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 45.71 nM 7.34 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 120.23 nM 6.92 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 457.09 nM 6.34 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 6165.95 nM 5.21 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7943.28 nM 5.1 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine