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Compound Detail

CHEMBL3943043

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COc1cc(OC)cc(N(CCN2CCCCC2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3943043
Phase Preclinical
Structure Type MOL
InChI Key VVXGTLFJZWGABM-UHFFFAOYSA-N
Parent Compound CHEMBL3991174
Active Moiety CHEMBL3991174
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
5.06
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35ClN6O2
MW 523.08
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.91 8.11 1.2 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.6 8.6 2.5 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.43 8.01 3.7 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.93 7.93 11.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.26 6.545 55.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.23 nM 8.91 Inhibition of human FGFR1 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 3 IC50 = 3.715 nM 8.43 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 11.75 nM 7.93 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 25.7 nM 7.59 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 48.98 nM 7.31 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 54.95 nM 7.26 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1479.11 nM 5.83 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine