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Compound Detail

CHEMBL3950089

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CCn1cc(-c2cnc3ccc(N(CCN)c4cc(OC)cc(OC)c4)cc3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950089
Phase Preclinical
Structure Type MOL
InChI Key SKIAWPBWOAQQEZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.63
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2
MW 418.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.95 7.72 1.1 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.79 7.62 1.6 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.6 8.6 2.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.0 8.0 10.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.59 6.59 25.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.122 nM 8.95 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.622 nM 8.79 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.512 nM 8.6 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 10.0 nM 8.0 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 25.7 nM 7.59 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 323.59 nM 6.49 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 354.81 nM 6.45 Inhibition of FGFR3 (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 ... -

Data from ChEMBL 36 via Core Engine