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Compound Detail

CHEMBL3934772

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COc1cc(OC)cc(N(CC#Cc2ncccc2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3934772
Phase Preclinical
Structure Type MOL
InChI Key WWAYYWJGGVLUAS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.94
ALogP
8
HBA
0
HBD
78.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26N6O2
MW 490.57
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.77 7.63 17.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.65 6.7067 22.4 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.59 7.59 25.7 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.27 7.27 53.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.25 6.25 562.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 16.98 nM 7.77 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 22.39 nM 7.65 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 25.7 nM 7.59 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 32.36 nM 7.49 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 44.67 nM 7.35 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 53.7 nM 7.27 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 562.34 nM 6.25 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 7585.78 nM 5.12 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine