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Compound Detail

CHEMBL3974273

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COc1cc(OC)cc(N(CC#Cc2cccc(N)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3974273
Phase Preclinical
Structure Type MOL
InChI Key PDRZSJXTKWJVHW-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
4.21
ALogP
9
HBA
1
HBD
104.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N7O2
MW 491.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.48 6.4067 33.1 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 7.37 7.37 42.7 1
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 7.24 6.79 57.5 2
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.04 7.04 91.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.22 5.615 602.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.21 5.21 6165.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 33.11 nM 7.48 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 42.66 nM 7.37 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 57.54 nM 7.24 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 91.2 nM 7.04 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 239.88 nM 6.62 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 457.09 nM 6.34 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 602.56 nM 6.22 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6165.95 nM 5.21 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 1 IC50 = 7585.78 nM 5.12 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 9772.37 nM 5.01 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine