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Compound Detail

CHEMBL3894762

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COc1cc(OC)cc(N(CC(=O)Nc2cc(O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894762
Phase Preclinical
Structure Type MOL
InChI Key JMBVTEKOAZJGIC-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
3.92
ALogP
10
HBA
2
HBD
127.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N7O4
MW 511.54
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.95 8.28 1.1 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.81 8.18 1.5 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.71 8.71 1.9 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.32 8.32 4.8 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.39 7.025 40.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 1.122 nM 8.95 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 1.549 nM 8.81 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 2 IC50 = 1.95 nM 8.71 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 4 IC50 = 4.786 nM 8.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 24.55 nM 7.61 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 28.18 nM 7.55 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 = 218.78 nM 6.66 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -

Data from ChEMBL 36 via Core Engine