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Compound Detail

CHEMBL3892135

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COc1cc(OC)c(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl

Basic Information

ChEMBL ID CHEMBL3892135
Phase Preclinical
Structure Type MOL
InChI Key XLRXSFITRKMMRS-UHFFFAOYSA-N
Parent Compound CHEMBL3991067
Active Moiety CHEMBL3991067
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

507.0
MW (Da)
5.32
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32Cl2N6O2
MW 543.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 10 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
IC50 8.74 8.265 1.8 2
Fibroblast growth factor receptor 2
CHEMBL4142
IC50 8.5 8.5 3.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
IC50 8.37 7.1333 4.3 3
Fibroblast growth factor receptor 4
CHEMBL3973
IC50 8.17 8.17 6.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
IC50 7.76 7.08 17.4 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
IC50 5.11 5.11 7762.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 1.82 nM 8.74 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.162 nM 8.5 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 = 6.761 nM 8.17 Inhibition of human FGFR4 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 1 IC50 = 16.22 nM 7.79 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 17.38 nM 7.76 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 ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7762.47 nM 5.11 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 8128.31 nM 5.09 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine