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Compound Detail

CHEMBL3944610

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

Basic Information

ChEMBL ID CHEMBL3944610
Phase Preclinical
Structure Type MOL
InChI Key DYLLHXRSSYZCKB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.77
ALogP
9
HBA
2
HBD
97.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6O3
MW 448.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.76 8.065 1.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.65 8.65 2.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.49 8.06 3.2 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.01 8.01 9.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.34 6.825 45.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.738 nM 8.76 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.239 nM 8.65 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 3.236 nM 8.49 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 9.772 nM 8.01 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 23.44 nM 7.63 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 42.66 nM 7.37 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 45.71 nM 7.34 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 489.78 nM 6.31 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine