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Compound Detail

CHEMBL3947740

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

Basic Information

ChEMBL ID CHEMBL3947740
Phase Preclinical
Structure Type MOL
InChI Key OMNISBCHBVYMCT-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.82
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O2
MW 375.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.66 7.545 2.2 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.36 7.33 4.4 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.91 7.91 12.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.76 7.76 17.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.43 6.745 37.1 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.71 5.71 1949.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 2.188 nM 8.66 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 4.365 nM 8.36 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 12.3 nM 7.91 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 17.38 nM 7.76 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 37.15 nM 7.43 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 3 IC50 = 371.54 nM 6.43 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 501.19 nM 6.3 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 870.96 nM 6.06 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1949.84 nM 5.71 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine