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Compound Detail

CHEMBL3906253

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COC(=O)c1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)n1

Basic Information

ChEMBL ID CHEMBL3906253
Phase Preclinical
Structure Type MOL
InChI Key LNDDPQBVBYCMAP-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
3.81
ALogP
11
HBA
0
HBD
117.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N7O4
MW 535.56
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.15

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.0 8.0 10.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 7.75 6.65 17.8 3
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 7.69 6.4 20.4 3
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 7.21 7.21 61.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 6.42 5.6133 380.2 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.5 5.4 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 10.0 nM 8.0 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 17.78 nM 7.75 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 20.42 nM 7.69 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 61.66 nM 7.21 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 173.78 nM 6.76 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 380.19 nM 6.42 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 741.31 nM 6.13 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3162.28 nM 5.5 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 3630.78 nM 5.44 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 4168.69 nM 5.38 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5011.87 nM 5.3 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 5888.44 nM 5.23 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Vascular endothelial growth factor receptor 2 IC50 = 6456.54 nM 5.19 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine