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Compound Detail

CHEMBL3974080

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COc1cc(OC)cc(N(CC2CCN(C(C)C)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3974080
Phase Preclinical
Structure Type MOL
InChI Key URQOCFMHKKPXJG-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
5.31
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N6O2
MW 500.65
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 7.7 7.7 19.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.6 6.685 25.1 2
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 7.51 6.2067 30.9 3
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 6.74 6.74 182.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.32 5.69 478.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 19.95 nM 7.7 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 25.12 nM 7.6 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 30.9 nM 7.51 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 181.97 nM 6.74 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 478.63 nM 6.32 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 1258.93 nM 5.9 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 1698.24 nM 5.77 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 6165.95 nM 5.21 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 8709.64 nM 5.06 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 10000.0 nM 5.0 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine