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Compound Detail

CHEMBL3894754

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CCOc1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)n1

Basic Information

ChEMBL ID CHEMBL3894754
Phase Preclinical
Structure Type MOL
InChI Key PRVGMAOUBRLMGU-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
4.43
ALogP
10
HBA
0
HBD
100.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N7O3
MW 521.58
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.32

Activity Summary

IC50 11 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.61 8.165 2.5 2
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.44 7.24 3.6 3
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.02 8.02 9.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.5 7.5 31.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 5.15 5.12 7079.5 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.1 5.08 7943.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 2.455 nM 8.61 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 3.631 nM 8.44 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 6.918 nM 8.16 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 9.55 nM 8.02 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 19.05 nM 7.72 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 31.62 nM 7.5 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 7079.46 nM 5.15 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 1 IC50 = 7585.78 nM 5.12 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7943.28 nM 5.1 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 8128.31 nM 5.09 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8709.64 nM 5.06 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine