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Compound Detail

CHEMBL3936672

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COc1cc(OC)cc(N(CCCN2CCC[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1

Basic Information

ChEMBL ID CHEMBL3936672
Phase Preclinical
Structure Type MOL
InChI Key LKMLECIRYJPQOC-QFIPXVFZSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.03
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.35
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 C28H34N6O3
MW 502.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.19

Activity Summary

IC50 10 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 9.21 8.5133 0.6 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 9.0 8.225 1.0 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.86 8.86 1.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.19 8.19 6.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.52 7.0 30.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.6166 nM 9.21 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.38 nM 8.86 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.82 nM 8.74 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 6.457 nM 8.19 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 25.7 nM 7.59 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 30.2 nM 7.52 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Vascular endothelial growth factor receptor 2 IC50 = 31.62 nM 7.5 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 35.48 nM 7.45 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1047.13 nM 5.98 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine