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Compound Detail

CHEMBL3908326

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COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC5(OC)CCNCC5)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3908326
Phase Preclinical
Structure Type MOL
InChI Key IJNFMKJSNQLEOT-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
4.83
ALogP
9
HBA
1
HBD
86.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N6O3
MW 528.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.73

Activity Summary

IC50 11 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.75 6.5733 1.8 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.7 7.39 2.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.26 8.26 5.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.17 7.17 67.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.01 5.8033 97.7 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.26 5.26 5495.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.778 nM 8.75 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.995 nM 8.7 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 5.495 nM 8.26 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 67.61 nM 7.17 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 97.72 nM 7.01 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 831.76 nM 6.08 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 1949.84 nM 5.71 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 5495.41 nM 5.26 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5495.41 nM 5.26 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5495.41 nM 5.26 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 7244.36 nM 5.14 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine