Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3964096

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(O)cc(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3964096
Phase Preclinical
Structure Type MOL
InChI Key WDACLZKYOGTKNW-UHFFFAOYSA-N
Parent Compound CHEMBL3990261
Active Moiety CHEMBL3990261
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.87
ALogP
7
HBA
3
HBD
99.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN6O2
MW 454.96
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.04 7.96 0.9 2
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.92 7.98 1.2 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.61 8.61 2.5 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.74 7.74 18.2 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.34 7.34 45.7 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.19 5.19 6456.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.912 nM 9.04 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.202 nM 8.92 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 2.455 nM 8.61 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 18.2 nM 7.74 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET 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... -
Fibroblast growth factor receptor 3 IC50 = 91.2 nM 7.04 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 131.83 nM 6.88 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6456.54 nM 5.19 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine