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Compound Detail

CHEMBL3931421

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COc1cc(OC)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931421
Phase Preclinical
Structure Type MOL
InChI Key PMWJNWXMNAKMHW-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.66
ALogP
7
HBA
1
HBD
79.4
PSA (Ų)
0.39
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 C26H30N6O2
MW 458.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.28

Activity Summary

IC50 13 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.29 7.942 0.5 5
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.07 8.315 0.9 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.8 8.8 1.6 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.33 8.33 4.7 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.7 6.9367 19.9 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.64 5.64 2290.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.5129 nM 9.29 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 1 IC50 = 0.8511 nM 9.07 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 1.096 nM 8.96 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 2 IC50 = 1.585 nM 8.8 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 2.089 nM 8.68 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.677 nM 8.33 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 16.98 nM 7.77 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 19.95 nM 7.7 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 1 IC50 = 27.54 nM 7.56 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 40.74 nM 7.39 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Vascular endothelial growth factor receptor 2 IC50 = 1905.46 nM 5.72 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
NON-PROTEIN TARGET IC50 = 2290.87 nM 5.64 Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af... -
Fibroblast growth factor receptor 3 IC50 = 9772.37 nM 5.01 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -

Data from ChEMBL 36 via Core Engine