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Compound Detail

CHEMBL3928261

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COc1cc(OC)cc(N(CCCN2CCOCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928261
Phase Preclinical
Structure Type MOL
InChI Key NZGUVFWYJBVNHC-UHFFFAOYSA-N
Parent Compound CHEMBL3990974
Active Moiety CHEMBL3990974
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.91
ALogP
9
HBA
0
HBD
77.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33ClN6O3
MW 525.05
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.67 8.67 2.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.65 8.165 2.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.57 7.965 2.7 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.97 7.97 10.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.34 6.79 45.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 2.138 nM 8.67 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.239 nM 8.65 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 2.692 nM 8.57 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 10.72 nM 7.97 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 20.89 nM 7.68 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 43.65 nM 7.36 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 45.71 nM 7.34 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 575.44 nM 6.24 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine