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Compound Detail

CHEMBL3978349

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COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCCO)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978349
Phase Preclinical
Structure Type MOL
InChI Key SQVQLWPBVNLBGK-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.10
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O4
MW 463.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.35 7.65 4.5 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.26 7.49 5.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.98 7.98 10.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.84 7.84 14.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.74 5.98 182.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.65 5.65 2238.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 4.467 nM 8.35 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 5.495 nM 8.26 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 10.47 nM 7.98 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 14.45 nM 7.84 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 112.2 nM 6.95 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 181.97 nM 6.74 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 190.55 nM 6.72 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2238.72 nM 5.65 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 6025.6 nM 5.22 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine