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Compound Detail

CHEMBL3912569

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CCS(=O)(=O)NCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912569
Phase Preclinical
Structure Type MOL
InChI Key SQEZUHWWJYSRDG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.12
ALogP
9
HBA
1
HBD
111.5
PSA (Ų)
0.36
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 C24H28N6O4S
MW 496.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.67

Activity Summary

IC50 8 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.23 8.415 0.6 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.06 8.095 0.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.84 8.84 1.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.68 8.68 2.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.67 6.88 21.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.5888 nM 9.23 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 0.871 nM 9.06 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.445 nM 8.84 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 2.089 nM 8.68 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 21.38 nM 7.67 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 25.12 nM 7.6 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 74.13 nM 7.13 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 812.83 nM 6.09 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine