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Compound Detail

CHEMBL3945369

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CNCCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945369
Phase Preclinical
Structure Type MOL
InChI Key AQKPZURZTABIMB-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.19
ALogP
8
HBA
1
HBD
77.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N6O2
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 6.32 5.6133 478.6 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.1 6.1 794.3 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 6.1 6.1 794.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.96 5.96 1096.5 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.22 5.22 6025.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 478.63 nM 6.32 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 794.33 nM 6.1 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 794.33 nM 6.1 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 1096.48 nM 5.96 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 5248.07 nM 5.28 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 5754.4 nM 5.24 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6025.6 nM 5.22 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine