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Compound Detail

CHEMBL3983529

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COc1cc(OC)cc(N(CCN2CCN(CCO)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3983529
Phase Preclinical
Structure Type MOL
InChI Key NIHYIKXINLALJA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
2.80
ALogP
10
HBA
1
HBD
92.0
PSA (Ų)
0.34
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 C28H35N7O3
MW 517.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.58 8.58 2.6 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.44 7.665 3.6 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.24 7.71 5.8 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.54 7.54 28.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.44 6.815 36.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.63 nM 8.58 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 3.631 nM 8.44 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 5.754 nM 8.24 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 28.84 nM 7.54 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 36.31 nM 7.44 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 66.07 nM 7.18 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 128.82 nM 6.89 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 645.65 nM 6.19 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine