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Compound Detail

CHEMBL3947361

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

Basic Information

ChEMBL ID CHEMBL3947361
Phase Preclinical
Structure Type MOL
InChI Key WSXFENUDJHHXRN-UHFFFAOYSA-N
Parent Compound CHEMBL3991069
Active Moiety CHEMBL3991069
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.49
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.39
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 C26H33ClN6O2
MW 497.04
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 10 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.54 8.175 2.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.19 8.19 6.5 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.94 7.0 11.5 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.81 7.81 15.5 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.44 6.92 36.3 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.06 5.06 8709.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 2.884 nM 8.54 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 6.457 nM 8.19 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 11.48 nM 7.94 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 12.59 nM 7.9 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 15.49 nM 7.81 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 15.49 nM 7.81 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 36.31 nM 7.44 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 398.11 nM 6.4 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Fibroblast growth factor receptor 3 IC50 = 6918.31 nM 5.16 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8709.64 nM 5.06 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine