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Compound Detail

CHEMBL3922285

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

Basic Information

ChEMBL ID CHEMBL3922285
Phase Preclinical
Structure Type MOL
InChI Key XAJGMXLLRBDBQT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.99
ALogP
9
HBA
2
HBD
111.5
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 C24H28N6O3
MW 448.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.09 8.2367 0.8 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.64 6.48 22.9 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.69 6.69 204.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 5.04 9120.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 3 IC50 = 0.8128 nM 9.09 Inhibition of recombinant human N-terminal His6-tagged FGFR3 expressed in insect... -
Fibroblast growth factor receptor 3 IC50 = 1.698 nM 8.77 Inhibition of TEL-fused FGFR3 (unknown origin) transfected in mouse BA/F3 cells ... -
Vascular endothelial growth factor receptor 2 IC50 = 22.91 nM 7.64 Inhibition of recombinant human N-terminal His6-tagged VEGFR2 (790 end residues)... -
Fibroblast growth factor receptor 3 IC50 = 141.25 nM 6.85 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 1 IC50 = 204.17 nM 6.69 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Vascular endothelial growth factor receptor 2 IC50 = 4786.3 nM 5.32 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
NON-PROTEIN TARGET IC50 = 9120.11 nM 5.04 Antiproliferative activity against mouse BA/F3 cells in presence of mouse IL3 af... -

Data from ChEMBL 36 via Core Engine