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Compound Detail

CHEMBL3939439

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COc1cc(OC)cc(N(CCN2CCC(O)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939439
Phase Preclinical
Structure Type MOL
InChI Key DOZFKJVXGLERIQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
3.64
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O3
MW 488.59
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.05 8.4533 0.9 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.23 6.37 58.9 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.21 7.21 61.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.28 5.28 5248.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.8913 nM 9.05 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Fibroblast growth factor receptor 3 IC50 = 1.585 nM 8.8 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 3 IC50 = 30.9 nM 7.51 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 58.88 nM 7.23 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 1 IC50 = 61.66 nM 7.21 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 3090.3 nM 5.51 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
NON-PROTEIN TARGET IC50 = 5248.07 nM 5.28 Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af... -

Data from ChEMBL 36 via Core Engine