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Compound Detail

CHEMBL3900574

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COc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900574
Phase Preclinical
Structure Type MOL
InChI Key INWHLZUNIJSPHA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.11
ALogP
8
HBA
1
HBD
85.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22F3N5O3
MW 473.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.17

Activity Summary

IC50 8 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.07 8.185 0.9 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.64 7.765 2.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.49 8.49 3.2 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.42 8.42 3.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.92 6.095 120.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.8511 nM 9.07 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.291 nM 8.64 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.236 nM 8.49 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.802 nM 8.42 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 50.12 nM 7.3 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 120.23 nM 6.92 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 128.82 nM 6.89 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 5370.32 nM 5.27 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine