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Compound Detail

CHEMBL3918092

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

Basic Information

ChEMBL ID CHEMBL3918092
Phase Preclinical
Structure Type MOL
InChI Key CESAWDNYOGFNBM-UHFFFAOYSA-N
Parent Compound CHEMBL3990531
Active Moiety CHEMBL3990531
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.67
ALogP
8
HBA
0
HBD
68.5
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 C27H33ClN6O2
MW 509.05
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

IC50 10 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.12 8.545 0.8 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.78 8.78 1.7 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.73 7.2667 1.9 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.51 8.51 3.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.61 7.13 24.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.09 5.09 8128.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.7586 nM 9.12 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.66 nM 8.78 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.862 nM 8.73 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 3.09 nM 8.51 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 9.772 nM 8.01 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 10.72 nM 7.97 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 24.55 nM 7.61 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 223.87 nM 6.65 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 8128.31 nM 5.09 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Fibroblast growth factor receptor 3 IC50 = 8709.64 nM 5.06 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine