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Compound Detail

CHEMBL3966071

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4C)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966071
Phase Preclinical
Structure Type MOL
InChI Key SQPOQDJDYNYPIZ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.49
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.39
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 C26H32N6O2
MW 460.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.20

Activity Summary

IC50 11 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.8 7.15 1.6 3
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.33 8.33 4.7 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.29 6.78 5.1 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.12 8.12 7.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.04 6.42 91.2 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.16 5.16 6918.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.585 nM 8.8 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 4.677 nM 8.33 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 5.129 nM 8.29 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 7.586 nM 8.12 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET 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 = 91.2 nM 7.04 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 123.03 nM 6.91 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 1584.89 nM 5.8 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 1 IC50 = 6165.95 nM 5.21 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6918.31 nM 5.16 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 7244.36 nM 5.14 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine