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Compound Detail

CHEMBL3896142

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COc1cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896142
Phase Preclinical
Structure Type MOL
InChI Key QZTONRVOLAYTPJ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.90
ALogP
9
HBA
1
HBD
86.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O3
MW 460.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.87 8.27 1.3 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.54 8.54 2.9 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.37 8.06 4.3 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.89 7.89 12.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.47 6.775 33.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.349 nM 8.87 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.884 nM 8.54 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 4.266 nM 8.37 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 12.88 nM 7.89 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 17.78 nM 7.75 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 21.38 nM 7.67 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 33.88 nM 7.47 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 831.76 nM 6.08 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine