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Compound Detail

CHEMBL3951360

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COc1cc(F)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951360
Phase Preclinical
Structure Type MOL
InChI Key NKJIZRCNNJXSHH-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.70
ALogP
7
HBA
1
HBD
68.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN6O
MW 448.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.63

Activity Summary

IC50 11 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.56 8.56 2.8 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.39 7.7 4.1 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.32 6.8267 4.8 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.66 7.66 21.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.78 5.8067 166.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.44 5.44 3630.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.754 nM 8.56 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 4.074 nM 8.39 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 4.786 nM 8.32 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 21.88 nM 7.66 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 97.72 nM 7.01 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 102.33 nM 6.99 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 165.96 nM 6.78 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 2818.38 nM 5.55 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3630.78 nM 5.44 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 6760.83 nM 5.17 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 8128.31 nM 5.09 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine