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Compound Detail

CHEMBL3919709

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[2H]C([2H])([2H])n1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919709
Phase Preclinical
Structure Type MOL
InChI Key OLAHOMJCDNXHFI-HPRDVNIFSA-N
Parent Compound CHEMBL3545376
Active Moiety CHEMBL3545376
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.18
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.41
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 C25H30N6O2
MW 449.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.30

Activity Summary

IC50 9 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.06 8.295 0.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.64 8.64 2.3 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.54 7.1767 2.9 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.32 8.32 4.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.33 6.61 46.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.871 nM 9.06 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.291 nM 8.64 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.884 nM 8.54 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.786 nM 8.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 13.8 nM 7.86 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 29.51 nM 7.53 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 46.77 nM 7.33 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1288.25 nM 5.89 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 7413.1 nM 5.13 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine