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Compound Detail

CHEMBL3979490

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COc1cc(OC)cc(N(Cc2cc(C)on2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979490
Phase Preclinical
Structure Type MOL
InChI Key QVLVKBIGNUAHQR-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.68
ALogP
9
HBA
0
HBD
91.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O3
MW 456.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.68

Activity Summary

IC50 7 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 8.105 0.6 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.88 7.885 1.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.54 8.54 2.9 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.31 8.31 4.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.28 7.28 52.5 1

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 3 IC50 = 1.318 nM 8.88 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.884 nM 8.54 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.898 nM 8.31 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 52.48 nM 7.28 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 100.0 nM 7.0 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 128.82 nM 6.89 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine