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Compound Detail

CHEMBL3892776

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

Basic Information

ChEMBL ID CHEMBL3892776
Phase Preclinical
Structure Type MOL
InChI Key MMGNRRUXETXMDE-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.61
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.15 8.085 0.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.6 8.6 2.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.37 8.37 4.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.32 7.585 4.8 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.57 6.515 26.9 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.53 5.53 2951.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.7079 nM 9.15 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.512 nM 8.6 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.266 nM 8.37 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 4.786 nM 8.32 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 26.92 nM 7.57 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 95.5 nM 7.02 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 141.25 nM 6.85 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2951.21 nM 5.53 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 3467.37 nM 5.46 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine