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Compound Detail

CHEMBL3907314

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COc1cc(OC)cc(N(CCCN2CC(O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907314
Phase Preclinical
Structure Type MOL
InChI Key KTQNUSVVKAQAIV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.25
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.40
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 C26H30N6O3
MW 474.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.35 8.565 0.4 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.87 8.375 1.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.81 8.81 1.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.72 8.72 1.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.08 7.415 8.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.4467 nM 9.35 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.349 nM 8.87 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.549 nM 8.81 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 1.905 nM 8.72 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 8.318 nM 8.08 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 13.18 nM 7.88 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 16.6 nM 7.78 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 177.83 nM 6.75 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine