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Compound Detail

CHEMBL3951694

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COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3951694
Phase Preclinical
Structure Type MOL
InChI Key BIZAIIWAPNOYPN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.65
ALogP
10
HBA
1
HBD
125.5
PSA (Ų)
0.35
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 -1.30

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.96 7.445 1.1 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.81 7.61 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.7 8.7 2.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.09 8.09 8.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.23 6.185 58.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.096 nM 8.96 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.549 nM 8.81 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.995 nM 8.7 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 8.128 nM 8.09 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 58.88 nM 7.23 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 389.05 nM 6.41 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 1174.9 nM 5.93 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 7244.36 nM 5.14 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine