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Compound Detail

CHEMBL3962492

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

Basic Information

ChEMBL ID CHEMBL3962492
Phase Preclinical
Structure Type MOL
InChI Key HHRGGSVSAUUCLO-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.87
ALogP
8
HBA
2
HBD
96.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.08 7.935 0.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.6 7.545 2.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.41 8.41 3.9 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.77 7.77 17.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.32 6.455 47.9 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.11 5.11 7762.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.8318 nM 9.08 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.512 nM 8.6 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.89 nM 8.41 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 16.98 nM 7.77 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 47.86 nM 7.32 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 162.18 nM 6.79 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 323.59 nM 6.49 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2570.4 nM 5.59 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7762.47 nM 5.11 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine