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Compound Detail

CHEMBL3933908

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COc1cc(OC)cc(N(CC#Cc2nccc(C)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3933908
Phase Preclinical
Structure Type MOL
InChI Key NEFZONWDMQKLAF-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
4.34
ALogP
9
HBA
0
HBD
91.1
PSA (Ų)
0.32
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 C28H25N7O2
MW 491.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.24

Activity Summary

IC50 12 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 7.97 7.93 10.7 2
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.9 6.9267 12.6 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 7.79 7.79 16.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.46 7.46 34.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.32 5.48 478.6 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.13 5.075 7413.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 10.72 nM 7.97 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 12.59 nM 7.9 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 12.88 nM 7.89 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 16.22 nM 7.79 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 19.05 nM 7.72 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 34.67 nM 7.46 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 1 IC50 = 6918.31 nM 5.16 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7413.1 nM 5.13 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 8511.38 nM 5.07 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Vascular endothelial growth factor receptor 2 IC50 = 8912.51 nM 5.05 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9549.93 nM 5.02 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine