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Compound Detail

CHEMBL3964675

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COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CN5CCCCC5)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3964675
Phase Preclinical
Structure Type MOL
InChI Key BFQGJTMYIGHGLT-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.7
MW (Da)
4.91
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N6O3
MW 542.68
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.22

Activity Summary

IC50 13 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.75 6.6567 1.8 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.72 6.66 1.9 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.52 8.52 3.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.24 7.24 57.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.12 5.87 75.9 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.26 5.23 5495.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.778 nM 8.75 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.905 nM 8.72 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.02 nM 8.52 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 57.54 nM 7.24 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 75.86 nM 7.12 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 794.33 nM 6.1 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 1122.02 nM 5.95 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 5370.32 nM 5.27 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5495.41 nM 5.26 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 5623.41 nM 5.25 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Vascular endothelial growth factor receptor 2 IC50 = 5754.4 nM 5.24 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6309.57 nM 5.2 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 1 IC50 = 6918.31 nM 5.16 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine