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Compound Detail

CHEMBL3985692

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COCCn1cc(-c2cnc3ccc(N(Cc4cc(C)no4)c4cc(OC)cc(OC)c4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985692
Phase Preclinical
Structure Type MOL
InChI Key SYVJHJOWIMUQMA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.79
ALogP
10
HBA
0
HBD
100.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N6O4
MW 500.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.04 8.02 0.9 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.74 7.735 1.8 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.44 8.44 3.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.37 8.37 4.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.95 6.125 112.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.912 nM 9.04 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.82 nM 8.74 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.631 nM 8.44 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.266 nM 8.37 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 100.0 nM 7.0 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 112.2 nM 6.95 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 186.21 nM 6.73 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5011.87 nM 5.3 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine