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Compound Detail

CHEMBL3966748

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COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966748
Phase Preclinical
Structure Type MOL
InChI Key MAMVVNACJMPVQQ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.52
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.21 7.865 0.6 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.93 8.93 1.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.89 8.005 1.3 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.16 8.16 6.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.43 6.48 37.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.6166 nM 9.21 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.175 nM 8.93 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.288 nM 8.89 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 6.918 nM 8.16 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 37.15 nM 7.43 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 75.86 nM 7.12 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 302.0 nM 6.52 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2951.21 nM 5.53 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine