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Compound Detail

CHEMBL3921457

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COc1cc(OC)cc(N(Cc2cn(CCO)nn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921457
Phase Preclinical
Structure Type MOL
InChI Key KFKMPCWDJDVUQL-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
2.97
ALogP
11
HBA
1
HBD
116.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N8O3
MW 486.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.53

Activity Summary

IC50 9 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.94 7.985 1.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.66 7.575 2.2 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.4 8.4 4.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.33 8.33 4.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.07 6.28 85.1 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.09 5.09 8128.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.148 nM 8.94 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.188 nM 8.66 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.981 nM 8.4 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.677 nM 8.33 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 85.11 nM 7.07 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 93.33 nM 7.03 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 323.59 nM 6.49 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3235.94 nM 5.49 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8128.31 nM 5.09 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine