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Compound Detail

CHEMBL3951245

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COc1cc(OC)cc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951245
Phase Preclinical
Structure Type MOL
InChI Key WHUMKUVVBUUDAQ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
4.14
ALogP
10
HBA
1
HBD
111.6
PSA (Ų)
0.33
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 C26H26N6O4
MW 486.53
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.15 7.945 0.7 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.73 7.875 1.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.54 8.54 2.9 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.35 8.35 4.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.91 6.095 123.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.7079 nM 9.15 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.862 nM 8.73 Inhibition of human FGFR1 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 = 4.467 nM 8.35 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 95.5 nM 7.02 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 123.03 nM 6.91 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 181.97 nM 6.74 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5248.07 nM 5.28 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine