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Compound Detail

CHEMBL3905866

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

Basic Information

ChEMBL ID CHEMBL3905866
Phase Preclinical
Structure Type MOL
InChI Key NEDQSDMNOSMYHF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.04
ALogP
8
HBA
1
HBD
77.3
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 C24H26F2N6O2
MW 468.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.08 8.115 0.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.86 7.99 1.4 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.7 8.7 2.0 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.17 8.17 6.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.27 6.475 53.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.8318 nM 9.08 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.38 nM 8.86 Inhibition of human FGFR1 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 = 6.761 nM 8.17 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 53.7 nM 7.27 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 70.79 nM 7.15 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 75.86 nM 7.12 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