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Compound Detail

CHEMBL3968124

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CNC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3968124
Phase Preclinical
Structure Type MOL
InChI Key LCWWFMHHNQAPDZ-IBGZPJMESA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.77
ALogP
9
HBA
2
HBD
97.6
PSA (Ų)
0.40
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 C24H28N6O3
MW 448.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.76 8.1 1.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.75 8.75 1.8 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.62 8.055 2.4 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.06 8.06 8.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.2 6.58 63.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.738 nM 8.76 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.778 nM 8.75 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.399 nM 8.62 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 8.71 nM 8.06 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 32.36 nM 7.49 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 36.31 nM 7.44 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 63.1 nM 7.2 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1096.48 nM 5.96 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine