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Compound Detail

CHEMBL3935912

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

Basic Information

ChEMBL ID CHEMBL3935912
Phase Preclinical
Structure Type MOL
InChI Key ALWLHZIHFJJPNH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
2.93
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.38
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 C24H27N5O4
MW 449.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.52 7.4733 3.0 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.89 6.155 128.8 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.71 6.71 195.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.21 5.21 6165.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 3.02 nM 8.52 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 3 IC50 = 26.3 nM 7.58 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Vascular endothelial growth factor receptor 2 IC50 = 128.82 nM 6.89 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 1 IC50 = 194.98 nM 6.71 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 3 IC50 = 478.63 nM 6.32 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3801.89 nM 5.42 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 6165.95 nM 5.21 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine