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Compound Detail

CHEMBL3959573

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CCCn1cc(-c2cnc3ccc(N(CCN)c4cc(OC)cc(OC)c4)cc3n2)cn1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959573
Phase Preclinical
Structure Type MOL
InChI Key FYIRHIZOHYRDDH-UHFFFAOYSA-N
Parent Compound CHEMBL3990300
Active Moiety CHEMBL3990300
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.02
ALogP
8
HBA
1
HBD
91.3
PSA (Ų)
0.43
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 C24H29ClN6O2
MW 468.99
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.88 7.85 1.3 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.82 7.615 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.74 8.74 1.8 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.32 8.32 4.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.69 6.685 20.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.318 nM 8.88 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.514 nM 8.82 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.82 nM 8.74 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.786 nM 8.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 20.42 nM 7.69 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 151.36 nM 6.82 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 389.05 nM 6.41 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 2089.3 nM 5.68 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine