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Compound Detail

CHEMBL3951126

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

Basic Information

ChEMBL ID CHEMBL3951126
Phase Preclinical
Structure Type MOL
InChI Key UHBZJNMSQJZNCB-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.10
ALogP
8
HBA
0
HBD
89.1
PSA (Ų)
0.45
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 C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.49

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 7.985 0.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.77 7.565 1.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.49 8.49 3.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.21 8.21 6.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.12 6.295 75.9 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 = 1.698 nM 8.77 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.236 nM 8.49 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 6.166 nM 8.21 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 3 IC50 = 134.9 nM 6.87 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 436.52 nM 6.36 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3388.44 nM 5.47 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine