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Compound Detail

CHEMBL3960877

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

Basic Information

ChEMBL ID CHEMBL3960877
Phase Preclinical
Structure Type MOL
InChI Key UIUUIHADIPAKSK-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
2.65
ALogP
9
HBA
2
HBD
120.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N7O3
MW 475.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.35

Activity Summary

IC50 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.05 9.05 0.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.0 8.25 1.0 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.92 8.92 1.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.25 8.25 5.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.43 6.825 37.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 0.8913 nM 9.05 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.202 nM 8.92 Inhibition of human FGFR3 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... -
Fibroblast growth factor receptor 1 IC50 = 31.62 nM 7.5 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 37.15 nM 7.43 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 602.56 nM 6.22 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine