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Compound Detail

CHEMBL3913757

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COc1cc(OC)cc(N(CCC#N)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913757
Phase Preclinical
Structure Type MOL
InChI Key LBGCXBADNLLJIM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.55
ALogP
9
HBA
1
HBD
109.3
PSA (Ų)
0.42
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 C24H24N6O3
MW 444.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.1 8.135 0.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.81 8.025 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.63 8.63 2.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.4 8.4 4.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.28 6.365 52.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.7943 nM 9.1 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.549 nM 8.81 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.344 nM 8.63 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.981 nM 8.4 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 = 57.54 nM 7.24 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 67.61 nM 7.17 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3548.13 nM 5.45 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine