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Compound Detail

CHEMBL3965614

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COc1cc(Cl)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965614
Phase Preclinical
Structure Type MOL
InChI Key YGVACLBBEBIXAO-UHFFFAOYSA-N
Parent Compound CHEMBL3990964
Active Moiety CHEMBL3990964
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
5.32
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30Cl2N6O
MW 513.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.75

Activity Summary

IC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.68 7.79 2.1 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.47 8.47 3.4 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.18 7.7 6.6 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.35 7.35 44.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.24 6.595 57.5 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.12 6.12 758.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 2.089 nM 8.68 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 3.388 nM 8.47 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 6.607 nM 8.18 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 44.67 nM 7.35 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 57.54 nM 7.24 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 60.26 nM 7.22 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 125.89 nM 6.9 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 758.58 nM 6.12 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 1122.02 nM 5.95 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine